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  • Oxford University Press  (36,494)
  • American Institute of Physics (AIP)  (26,481)
  • Copernicus
  • Public Library of Science (PLoS)
  • 2000-2004  (66,361)
Collection
Keywords
Publisher
Years
Year
  • 1
    Unknown
    Thinking it through : an introduction to contemporary philosophy (2003)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Philosophy, Introductions.
    Notes: Mind -- Knowledge -- Language -- Science -- Morality -- Politics -- Law -- Metaphysics -- Philosophy
    Pages: xviii, 412 p.
    ISBN: 0-19-518393-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120898
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    E-Book (German National Licenses)
  • 2
    Unknown
    In defense of globalization (2004)
    New York : Oxford University Press
    Details
    Keywords: Anti-globalization movement. ; Globalization, Economic aspects. ; Globalization, Social aspects.
    Notes: I. Coping with anti-globalization -- 1. Anti-globalization: why? -- 2. Globalization: socially, not just economically, benign -- 3. Globalization is good but not good enough -- 4. Non-government organizations -- II. Globalization's human face: trade and corporations -- 5. Poverty: enhanced or diminished? -- 6. Child labor: increased or reduced? -- 7. Women: harmed or helped? -- 8. Democracy at bay? -- 9. Culture imperiled or enriched? -- 10. Wages and labor standards at stake? -- 11. Environment in peril? -- 12. Corporations: predatory or beneficial? -- III. Other dimensions of globalization -- 13. The perils of Gung-Ho International Financial capitalism -- 14. International flows of humanity -- IV. Appropriate governance: making globalization work better -- 15. Appropriate governance: an overview -- 16. Coping with downsides -- 17. Accelerating the achievement of social agendas -- 18. Managing transitions: optimal, not maximal, speed -- V. In conclusion -- 19. And so, let us begin anew
    Pages: xi, 308 p.
    ISBN: 0-19-530391-1
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129267
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  • 3
    Unknown
    Handbook of affective sciences : Affective sciences (2003)
    Oxford ; New York : Oxford University Press
    Series in affective science  
    Details
    Keywords: Affect (Psychology) ; Electronic books ; Emotions
    Pages: xvii, 1199 p.
    ISBN: 0-19-530205-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129691
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  • 4
    Unknown
    Encounters with God : an approach to the theology of Jonathan Edwards (2000)
    New York : Oxford University Press
    Religion in America series  
    Details
    Keywords: Edwards, Jonathan,, 1703-1758.
    Pages: xii, 194 p.
    ISBN: 0-585-30895-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23547
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  • 5
    Unknown
    Understanding truth (2000)
    New York : Oxford University Press
    Details
    Keywords: Truth.
    Pages: ix, 268 p.
    ISBN: 0-585-32455-7
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23592
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  • 6
    Unknown
    American Lazarus : religion and the rise of African-American and native American literatures (2003)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Occom, Samson,, 1723-1792. ; African Americans in literature. ; African Americans, Intellectual life. ; American literature, African American authors, History and criticism. ; American literature, Indian authors, History and criticism. ; American literature, 1783-1850, History and criticism. ; American literature, Colonial period, ca. 1600-1775, History and criticism. ; American literature, Revolution, 1775-1783, History and criticism. ; Christian literature, American, History and criticism. ; Christianity and literature, United States, History, 18th century. ; Hymns, English, United States, History and criticism. ; Indians in literature. ; Indians of North America, Intellectual life.
    Pages: vi, 255 p.
    ISBN: 0-19-518567-6
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92702
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  • 7
    Unknown
    Welfare as we knew it : a political history of the American welfare state (2000)
    New York : Oxford University Press
    Details
    Keywords: United States, Social policy. ; Public welfare, United States, History.
    Pages: 210 p.
    ISBN: 0-585-35667-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=53587
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  • 8
    Unknown
    Memory and emotion (2004)
    Oxford ; New York : Oxford University Press
    Series in affective science  
    Details
    Keywords: Autobiographical memory. ; Brain, physiology. ; Emotions. ; Emotions, physiology. ; Memory, physiology. ; Mental Disorders, psychology. ; Psychiatry. ; Psychophysiology.
    Notes: Memory for emotional events / Daniel Reisberg and Friderike Heuer -- The neuroanatomy of emotional memory in humans / Tony W. Buchanan and Ralph Adolphs -- The biopsychology of trauma and memory / Jessica D. Payne ... [et al.] -- Forgetting trauma? / Richard J. McNally, Susan A. Clancy, and Heidi M. Barrett -- Selective memory effects in anxiety disorders : an overview of research findings and their implications / Colin MacLeod and Andrew Mathews -- Memory for emotional and nonemotional events in depression : a question of habit? / Paula Hertel -- Emotion, memory, and conscious awareness in schizophrenia / Jean-Marie Danion ... [et al.] -- Children's memories of emotional events / Robyn Fivush and Jessica McDermott Sales -- Aging and emotional memory / Mara Mather -- Emotion and eyewitness memory / Robin S. Edelstein ... [et al.] -- Emotional memory in survivors of the Holocaust : a qualitative study of oral testimony / Robert N. Kraft
    Pages: xiv, 413 p.
    ISBN: 0-19-518650-8
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121006
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  • 9
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    The Oxford dictionary of saints (2000)
    New York : Oxford University Press
    Oxford paperback reference  
    Details
    Keywords: Christian saints, Biography, Dictionaries. ; Christian saints, Great Britain, Biography, Dictionaries. ; Christian saints, Ireland, Biography, Dictionaries. ; Saints chrétiens, Biographies, Dictionnaires anglais. ; Saints chrétiens, Grande-Bretagne, Biographies, Dictionnaires anglais. ; Saints chrétiens, Irlande, Biographies, Dictionnaires anglais.
    Pages: xxv, 547 p.
    Edition: 4th ed
    ISBN: 0-585-11034-4
    URL: http://www.netlibrary.com/urlapi.asp?action=summary&v=1&bookid=12301
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  • 10
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    Evangelicals and science in historical perspective (2000)
    New York : Oxford University Press
    Religion in America series  
    Details
    Keywords: Evangelicalism, History. ; Religion and science, History.
    Notes: The history of science and religion : some evangelical dimensions / John Hedley Brooke -- The Puritan thesis revisited / John Morgan -- Christianity and early modern science : the Foster thesis reconsidered / Edward B. Davis -- Science, theology, and society : from Cotton Mather to William Jennings Bryan / Mark A. Noll -- Science and evangelical theology in Britain from Wesley to Orr / David W. Bebbington -- Science, natural theology, and evangelicalism in early nineteenth-century Scotland : Thomas Chalmers and the Evidence controversy / Jonathan R. Topham -- Scriptural geology in America / Rodney L. Stiling -- Situating evangelical responses to evolution / David N. Livingstone -- Telling tales : evangelicals and the Darwin legend / James Moore -- Creating creationism : meanings and uses since the age of Agassiz / Ronald L. Numbers -- A sign for an unbelieving age : evangelicals and the search for Noah's ark / Larry Eskridge -- "The science of duty" : moral philosophy and the epistemology of science in nineteenth-century America / Allen C. Guelzo -- Toward a Christian social science in Canada, 1890-1930 / Michael Gauvreau and Nancy Christie -- Evangelicals, Biblical scholarship, and the politics of the modern American academy / D.G. Hart -- The meaning of science for Christians : a new dialogue on Olympus / George Marsden
    Pages: vi, 351 p.
    ISBN: 0-585-18275-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23620
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  • 11
    Unknown
    When information came of age : technologies of knowledge in the age of reason and revolution, 1700-1850 (2000)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Europe, Intellectual life, 18th century. ; Europe, Intellectual life, 19th century. ; Europe, Vie intellectuelle, 18e siècle. ; Europe, Vie intellectuelle, 19e siècle. ; Enlightenment. ; Information resources, Europe, History, 18th century. ; Information resources, Europe, History, 19th century. ; Learning and scholarship, Europe, History, 18th century. ; Learning and scholarship, Europe, History, 19th century. ; Savoir et érudition, Europe, Histoire, 18e siècle. ; Savoir et érudition, Europe, Histoire, 19e siècle. ; Siècle des lumières. ; Sources d'information, Europe, Histoire, 18e siècle. ; Sources d'information, Europe, Histoire, 19e siècle.
    Pages: viii, 246 p.
    ISBN: 0-19-518040-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92690
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  • 12
    Unknown
    Studies in classical history and society (2002)
    Oxford [England] ; New York : Oxford University Press
    American classical studies  
    Details
    Keywords: Greece, History, To 146 B.C. ; Grèce, Histoire, Jusqu'à 146 av. J.-C. ; Rome, Histoire. ; Rome, History. ; Civilisation ancienne. ; Civilization, Classical.
    Pages: xi, 151 p.
    ISBN: 0-19-518490-4
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121005
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  • 13
    Unknown
    Gendarmes and the state in nineteenth-century Europe (2000)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Police, Europe, Histoire. ; Police, Europe, History. ; Police, Europe, History, 19th century. ; Police, France, Histoire. ; Police, France, History.
    Pages: x, 288 p.
    ISBN: 0-585-48633-6
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=100298
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  • 14
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    Englishness identified : manners and character, 1650-1850 (2000)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Angleterre, Mœurs et coutumes, 17e siècle. ; Angleterre, Mœurs et coutumes, 18e siècle. ; Angleterre, Mœurs et coutumes, 19e siècle. ; England, Social life and customs, 17th century. ; England, Social life and customs, 17th century. ; England, Social life and customs, 18th century. ; England, Social life and customs, 19th century. ; Anglais dans la littérature. ; Anglais, Histoire. ; English literature, History and criticism. ; Littérature anglaise, Histoire et critique. ; National characteristics, English, in literature. ; National characteristics, English, History.
    Notes: Energy -- Candour -- Decency -- Taciturnity -- Reserve -- Eccentricity -- Manners and character
    Pages: x, 389 p.
    ISBN: 0-585-48625-5
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=100309
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  • 15
    Unknown
    Armies without nations : public violence and state formation in Central America, 1821-1960 (2004)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Central America, Politics and government. ; Political violence, Central America, History. ; State-sponsored terrorism, Central America, History.
    Notes: Part 1 : 1821-1939. Historical dimensions of public violence in Latin America -- Binding hatreds : public violence, state, and nation in Central American history -- Guatemala : organizing for war -- El Salvador : a democracy of violence -- Honduras : caudillos in search of an army -- Nicaragua : a new army finds its caudillo -- Costa Rica : caudillos in search of a state -- Part 2 : 1940-1960. Transformations -- Defining collaboration : the United States and Central America -- Guatemala : "Showcase of Latin America" -- El Salvador : distrustful collaborator -- Honduras : remaking an "armed rabble" -- Nicaragua : "Ready to receive orders from Uncle Sam" -- Costa Rica : an army renamed -- Conclusions -- Statistical appendix -- Notes
    Pages: x, 336 p.
    ISBN: 0-19-518573-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121469
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  • 16
    Unknown
    The conscious mind : in search of a fundamental theory (2000)
    New York : Oxford University Press
    Philosophy of mind series  
    Details
    Keywords: Consciousness. ; Dualism. ; Mind and body. ; Philosophy of mind.
    Pages: xvii, 414 p.
    ISBN: 0-585-35313-1
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=55770
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  • 17
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    Sight unseen : an exploration of conscious and unconscious vision (2004)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Electronic books ; Vision disorders ; Visual perception
    Pages: ix, 135 p.
    ISBN: 1-423-70567-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=130746
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  • 18
    Unknown
    American mobbing, 1828-1861 : toward Civil War (2000)
    New York : Oxford University Press
    Details
    Keywords: United States, History, Civil War, 1861-1865, Causes. ; United States, Race relations. ; United States, Social conditions, To 1865. ; Antislavery movements, United States, History, 19th century. ; Riots, United States, History, 19th century. ; Slavery, Government policy, United States. ; Violence, United States, History, 19th century.
    Pages: xx, 372 p.
    ISBN: 0-19-530397-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120981
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  • 19
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    The changing shape of English nonconformity, 1825-1925 (2000)
    New York, N.Y : Oxford University Press
    Details
    Keywords: Dissenters, Religious, England, History, 19th century. ; Dissenters, Religious, England, History, 20th century. ; Dissidents (Religion), Angleterre, Histoire, 19e siècle. ; Dissidents (Religion), Angleterre, Histoire, 20e siècle. ; Theology, Study and teaching, England, History, 19th century. ; Theology, Study and teaching, England, History, 20th century. ; Théologie, Étude et enseignement, Angleterre, Histoire, 19e siècle. ; Théologie, Étude et enseignement, Angleterre, Histoire, 20e siècle.
    Pages: 248 p.
    ISBN: 0-585-16245-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23559
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  • 20
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    Charles Dickens in cyberspace : the afterlife of the nineteenth century in postmodern culture (2003)
    New York : Oxford University Press
    Details
    Keywords: Great Britain, Civilization, 19th century. ; United States, Civilization, British influences. ; United States, Civilization, 20th century. ; Dickens, Charles,, 1812-1870, Appreciation, United States. ; Criticism, United States, History, 20th century. ; English literature, Appreciation, United States. ; English literature, 19th century, History and criticism, Theory, etc. ; Literature and science, Great Britain. ; Literature and science, United States. ; Postmodernism (Literature), United States. ; Romanticism, Great Britain.
    Pages: x, 270 p.
    ISBN: 0-19-518078-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92722
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  • 21
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    The Gospel according to John : a literary and theological commentary (2000)
    New York : Oxford University Press
    Details
    Keywords: Bible., N.T., John. ; Bible., N.T., John, Commentaries.
    Pages: xiii, 625 p.
    Edition: Pbk. rpt. ed., 1997
    ISBN: 0-585-27829-6
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23535
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  • 22
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    Minds and bodies : philosophers and their ideas (2000)
    New York, N.Y : Oxford University Press
    Philosophy of mind series  
    Details
    Keywords: Ethics, Book reviews. ; Mind and body, Book reviews. ; Philosophy of mind, Book reviews.
    Pages: viii, 264 p.
    ISBN: 0-585-16169-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23637
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  • 23
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    Warranted Christian belief (2000)
    New York : Oxford University Press
    Details
    Keywords: Apologetics. ; Christianity, Philosophy. ; Faith and reason, Christianity.
    Pages: xx, 508 p.
    ISBN: 0-585-35267-4
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=55794
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  • 24
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    Mobilizing the information society : strategies for growth and opportunity (2000)
    New York, N.Y : Oxford University Press
    Details
    Keywords: Information society. ; Société informatisée.
    Pages: xxiii, 516 p.
    ISBN: 0-585-35755-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=56409
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  • 25
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    Social identity, intergroup conflict, and conflict reduction (2001)
    Oxford [England] ; New York, N.Y. [USA] : Oxford University Press
    Rutgers series on self and social identity  
    Details
    Keywords: Conflict management. ; Ethnic relations. ; Gestion des conflits. ; Group identity. ; Identité collective. ; Relations interethniques.
    Notes: Introduction : social identity and intergroup conflict / Lee Jussim, Richard D. Ashmore, and David Wilder / Ingroup identification and intergroup conflict : when does ingroup love become outgroup hate? / Marilynn B. Brewer -- Ethnic identity, national identity, and intergroup conflict : the significance of personal experiences / Thomas Hylland Eriksen -- The meaning of american national identity : patterns of ethnic conflict and consensus / Jack Citrin, Cara Wong, and Brian Duff -- Communal and national identity in a multiethnic state : a comparison of three perspectives / Jim Sidanius and John R. Petrocik -- Social and role identities and political violence : identity as a window on violence in northern ireland / Robert W. White -- Individual and group identities in genocide and mass killing / Ervin Staub -- The role of national identity in conflict resolution : experiences from Israeli-Palestinian problem-solving workshops / Herbert C. Kelman -- Conclusion : toward a social identity framework for intergroup conflict / Richard D. Ashmore, Lee Jussim, David Wilder, and Jessica Heppen
    Pages: xii, 270 p.
    ISBN: 0-19-530241-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129724
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  • 26
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    The handbook of culture & psychology : Handbook of culture and psychology (2001)
    New York : Oxford University Press
    Details
    Keywords: Ethnopsychology. ; Personality and culture.
    Notes: Culture and psychology at a crossroad : historical perspective and theoretical analysis / John Adamopoulos and Walter J. Lonner -- Individualism and collectivism : past, present, and future / Harry C. Tirandis -- Culture, science, and indigenous psychologies : an integrated analysis / Uichol Kim -- The evolution of cross-cultural research methods / Fons van de Vijver -- Culture, context, and development / Harry W. Gardiner -- Cognition across cultures / R.C. Mishra -- Everyday cognition : where culture, psychology, and education come together / Analúcia D. Schliemann and David W. Carraher -- Culture and moral development / Joan G. Miller -- Culture and emotion / David Matsumoto -- Gender and culture / Deborah L. Best and John E. Williams -- Culture and control orientations / Susumu Yamaguchi -- Culture and human inference : perspectives from three traditions / Kaiping Peng, Daniel R. Ames, and Eric D. Knowles -- Abnormal psychology and culture / Junko Tanaka-Matsumi -- Clinical psychology and culture / Jayne Lee and Stanley Sue -- Polishing the jade : a modest proposal for improving the study of social psychology across cultures / Michael Harris Bond and James T. Tedeschi -- Culture and social cognition : toward a social psychology of cultural dynamics / Yoshihisa Kashima -- Cross-cultural studies of social influence / Peter B. Smith -- Social justice from a cultural perspective / Kwok Leung and Walter G. Stephan -- The A, B, Cs of acculturation / Colleen Ward
    Pages: xvi, 458 p.
    ISBN: 0-19-530227-3
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129712
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  • 27
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    Thinking about feeling : contemporary philosophers on emotions (2004)
    Oxford ; New York : Oxford University Press
    Series in affective science  
    Details
    Keywords: Emotions (Philosophy)
    Notes: Emotions, physiology, and intentionality.Primitive emotions /John Deigh --Emotion : biological fact or social construction /Jenefer Robinson --Embodied emotions /Jesse Prinz --Emotion, appraisal, and cognition.Emotions : what I know, what I'd like to think I know, and what I'd like to think /Ronald de Sousa --Emotions, thoughts, and feelings : emotions as engagements with the world /Robert C. Solomon --Emotions and feelings.Emotion, feeling, and knowledge of the world /Peter Goldie --Subjectivity and emotion /Cheshire Calhoun --Emotions and rationality.Emotions, rationality, and mind/body /Patricia Greenspan --Some considerations about intellectual desire and emotions /Michael Stocker --Emotions, action, and freedom.Emotion and action /Jon Elster --Emotions and freedom /Jerome Neu --Emotion and value.Emotions as judgments of value and importance /Martha Nussbaum --Feelings that matter /Annette Baier --Perturbations of desire : emotions disarming morality in the "Great song" of The Mahabharata /Purushottama Bilimoria --On theories of emotion.Is emotion a natural kind? /Paul E. Griffiths --Emotion as a subtle mental mode /Aaron Ben-Zeev --Enough already with "Theories of emotions" /Amelie Oksenberg Rorty.
    Pages: x, 297 p.
    ISBN: 0-19-530334-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129793
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  • 28
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    The foundations of mind : origins of conceptual thought (2004)
    Oxford ; New York : Oxford University Press
    Oxford series in cognitive development  
    Details
    Keywords: Cognition in infants. ; Cognition, physiology, Infant. ; Concepts in infants. ; Thinking, physiology, Infant.
    Notes: How to build a baby : prologue -- Piaget's sensorimotor infant -- Kinds of representation : seeing and thinking -- Perceptual meaning analysis and image-schemas : the infant as interpreter -- Some image-schemas and their functions -- Some differences between percepts and concepts : the case of the basic level -- Some preverbal concepts -- Conceptual categories as induction machines -- Continuity in the conceptual system : acquisition, breakdown, and reorganization -- Recall of the past -- Language acquisition -- Consciousness and conclusions
    Pages: xiii, 359 p.
    ISBN: 0-19-530396-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129820
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  • 29
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    The quest for reality : subjectivism and the metaphysics of colour (2000)
    New York : Oxford University Press
    Details
    Keywords: Color (Philosophy)
    Pages: xv, 228 p.
    ISBN: 0-585-36474-5
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=55844
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  • 30
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    Twentieth century sprawl : highways and the reshaping of the American Landscape ; Highways transformed America (2004)
    New York : Oxford University Press
    Details
    Keywords: Denver (Colo.), History, 20th century. ; Middlebury (Vt. : Town), History, 20th century. ; Smyrna (Rutherford County, Tenn.), History, 20th century. ; Cities and towns, United States, Growth, History, 20th century, Case studies. ; Interstate Highway System, History, 20th century. ; Roads, Government policy, United States, History, 20th century. ; Transportation, Automotive, United States, History, 20th century.
    Notes: Highway federalism -- Denver meets the automobile -- The decentralization of post-World War II Denver -- Automobiles and a small town -- Bridges, bypasses, and boulevards -- AutoCity : Smyrna, Tennessee
    Pages: xiv, 297 p.
    ISBN: 0-19-530264-8
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129257
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  • 31
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    A leap in the dark : the struggle to create the American republic (2003)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: United States, History, 1783-1815. ; United States, History, Colonial period, ca. 1600-1775. ; United States, History, Revolution, 1775-1783.
    Notes: Preface -- 1754-1763 : Join, or die -- 1763-1766 : Loss of respect and affection -- 1766-1770 : To crush the spirit of the colonies -- 1770-1774 : Cause of Boston now is the cause of America -- 1775-1776 : To die freemen rather than to live slaves -- 1776-1777 : Leap into the dark -- 1778-1782 : This wilderness of darkness and dangers -- 1783-1787 : Present paroxysm of our affairs -- 1787-1789 : So much unanimity and good will -- 1790-1793 : Prosperous at home, respectable abroad -- 1793-1796 : Colossus to the Antirepublican party -- 1797-1799 : Game where principles are the stake -- 1799-1801 : Gigg is up -- 1801 : Age of revolution and reformation
    Pages: xv, 558 p.
    ISBN: 0-19-518418-1
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120918
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    Garden spot : Lancaster County, the old order Amish, and the selling of rural America (2002)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Amish Country (Pa.) ; Lancaster County (Pa.), Rural conditions. ; Rural development, Pennsylvania, Lancaster County.
    Notes: Introduction: a fertile soil -- Cultivating the garden : the invention of Lancaster County -- Pride and progress : education, literacy, and the little red schoolhouse -- Dutch country : the Amish and tourism -- Domain of abundance : food and farming -- Landscape of progress : urbanization and planning -- Preserving the garden : development and farm preservation -- Epilogue: the harvest -- Appendix : Farms and population of Lancaster County, 1900-2000
    Pages: x, 258 p.
    ISBN: 0-19-518029-1
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92724
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    The human side of M & A : how CEOs leverage the most important asset in deal making ; Human side of M and A ; Human side of mergers and acquisitions ; Leveraging the most important factor in deal making (2004)
    New York : Oxford University Press
    Details
    Keywords: Consolidation and merger of corporations. ; Human capital. ; Organizational effectiveness.
    Pages: xi, 193 p.
    ISBN: 0-19-518406-8
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120907
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    Thought experiments (2000)
    New York : Oxford University Press
    Details
    Keywords: Philosophy and science. ; Thought experiments.
    Pages: xii, 318 p.
    Edition: [Pbk. reprint 1998]
    ISBN: 0-585-16074-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23526
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    Postmodernism : a very short introduction (2002)
    Oxford ; New York : Oxford University Press
    Very short introductions  
    Details
    Keywords: Postmodernism.
    Pages: 142 p.
    ISBN: 0-585-48631-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=100292
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    Organizational participation : myth and reality (2000)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Industrial relations. ; Organizational behavior. ; Organizational sociology.
    Pages: x, 294 p.
    ISBN: 0-585-36603-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=56038
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  • 37
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    Understanding genocide : the social psychology of the Holocaust (2002)
    New York : Oxford University Press
    Details
    Keywords: Holocaust, Jewish (1939-1945), Influence. ; Holocaust, Jewish (1939-1945), Psychological aspects. ; Holocaust, Jewish (1939-1945), Social aspects. ; Social sciences, Philosophy.
    Notes: The psychology of bystanders, perpetrators, and heroic helpers / Ervin Staub -- What is a "social-psychological" account of perpetrator behavior? The person versus the situation in Goldhagen's Hitler's willing executioners / Leonard S. Newman -- Authoritarianism and the Holocaust: some cognitive and affective implications / Peter Suedfeld and Mark Schaller -- Perpetrator behavior as destructive obedience: an evaluation of Stanley Milgram's perspective, the most influential social-psychological approach to the Holocaust / Thomas Blass -- Sacrificial lambs dressed in wolves' clothing: envious prejudice, ideology, and the scapegoating of Jews / Peter Glick -- Group processes and the Holocaust / R. Scott Tindale ... [et al.] -- Examining the implications of cultural frames on social movements and group action / Daphna Oyserman and Armand Lauffer -- Population and predators: preconditions for the Holocaust from a control-theoretical perspective / Dieter Frey and Helmut Rez -- The zoomorphism of human collective violence / R.B. Zajonc -- The Holocaust and the four roots of evil / Roy F. Baumeister -- Instigators of genocide: examining Hitler from a social-psychological perspective / David R. Mandel -- Perpetrators with a clear conscience: lying self-deception and belief change / Ralph Erber -- Explaining the Holocaust: does social psychology exonerate the perpetrators? / Arthur G. Miller, Amy M. Buddie, and Jeffrey Kretschmar -- Epilogue: Social psychologists confront the Holocaust / Leonard S. Newman and Ralph Erber
    Pages: xi, 360 p.
    ISBN: 0-19-518618-4
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120998
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    The American dream : a short history of an idea that shaped a nation (2003)
    Oxford [England] ; New York : Oxford University Press
    Details
    Keywords: United States, Civilization, Philosophy. ; United States, Politics and government, Philosophy. ; National characteristics, American. ; Social values, United States.
    Notes: Introduction: A dream country -- Dream of the good life (I) : the Puritan enterprise -- Dream charter : The declaration of independence -- Dream of the good life (II) : upward mobility -- King of America : the dream of equality -- Detached houses : the dream of home ownership -- Dream of the good life (III) : the coast -- Conclusion: Extending the dream
    Pages: x, 214 p.
    ISBN: 0-19-530398-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129263
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  • 39
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    Feminism and history : Feminism & history (2000)
    New York : Oxford University Press
    Oxford readings in feminism  
    Details
    Keywords: Feminist theory. ; Women, History.
    Notes: Does a sex have a history? /Denise Riley --The dialects of Black womanhood /Bonnie Thornton Dill --Theorizing woman:Funu, Guojia, Jiating (Chinese women, Chinese state, Chinese family) /Tani Barlow --'Women's history' in transition: the European case /Natalie Zemon Davis --The traffic in women: notes on the 'political economy' of sex /Gayle Rubin --Gender: a useful category of historical analysis /Joan Wallach Scott --African-American women's history and the metalanguge of race /Evelyn Brooks Higginbotham --Carnal knowledge.
    Pages: ix, 611 p.
    ISBN: 0-585-15703-0
    URL: http://www.netlibrary.com/urlapi.asp?action=summary&v=1&bookid=12418
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  • 40
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    New directions in American religious history (2000)
    New York : Oxford University Press
    Details
    Keywords: United States, Church history, Congresses. ; Christianity, United States, Congresses.
    Pages: ix, 502 p.
    ISBN: 0-585-30487-4
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23593
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  • 41
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    At war with ourselves : why America is squandering its chance to build a better world (2004)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: United States, Foreign relations, Philosophy. ; United States, Foreign relations, 2001- ; Globalization, Political aspects. ; National characteristics, American.
    Pages: xiv, 288 p.
    Edition: [Pbk. ed.]
    ISBN: 0-19-518433-5
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120929
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  • 42
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    Feminism and science : Feminism & science (2000)
    Oxford : Oxford University Press
    Oxford readings in feminism  
    Details
    Keywords: Feminist theory. ; Science, Philosophy. ; Science, Social aspects. ; Women in science.
    Pages: vii, 289 p.
    ISBN: 0-585-12065-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=12414
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  • 43
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    When flesh becomes word : an anthology of early eighteenth-century libertine literature (2004)
    New York : Oxford University Press
    Details
    Keywords: English literature, 18th century. ; Erotic literature, English. ; Libertinism, Literary collections.
    Notes: British libertine literature before Fanny Hill (1749) -- 1: The school of Venus (1680) -- 2: The pleasure of a single life (1701), The fifteen comforts of Cuckoldom (1706), and the fifteen plagues of a maiden-head (1707) -- 3: Gonosologium Novum (1709) -- 4: Venus in the cloister (1725) -- 5: A dialogue between a married lady and a maid (1740) -- 6: A new description of merryland (1741) -- 7: The female husband (1746)
    Pages: xxxiii, 332 p.
    ISBN: 0-19-518577-3
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120996
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  • 44
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    Democracies in flux : the evolution of social capital in contemporary society (2002)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Capital social (Sociologie) ; Civil society. ; Democracy. ; Démocratie. ; Social capital (Sociology) ; Société civile.
    Notes: Introduction /Robert D. Putnam and Kristin A. Goss --Great Britain: the role of government and the distribution of social capital /Peter A. Hall --United States: bridging the privileged and the marginalized? /Robert Wuthnow --United States: from membership to advocacy /Theda Skocpol --France: old and new civic and social ties in France /Jean-Pierre Worms --Decline of social capital?: the German case /Claus Offe and Susanne Fuchs --From civil war to civil society: social capital in Spain from the 1930s to the 1990s /Victor Pérez-Díaz --Sweden: social capital in the social democratic state /Bo Rothstein --Australia: making the lucky country /Eva Cox --Broadening the basis of social capital in Japan /Takashi Inoguchi --Conclusion /Robert D. Putnam.
    Pages: 516 p.
    ISBN: 0-19-518460-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=120945
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    The Oxford companion to philosophy (2000)
    Oxford : Oxford University Press
    Details
    Keywords: Philosophie, Encyclopédies. ; Philosophy, Encyclopedias.
    Pages: xviii, 1009 p.
    ISBN: 0-585-18263-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=22941
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  • 46
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    Holy war, holy peace : how religion can bring peace to the Middle East (2002)
    New York, N.Y : Oxford University Press
    Details
    Keywords: Arab-Israeli conflict, Religious aspects. ; Arab-Israeli conflict, 1993-, Peace. ; Religion and politics, Middle East.
    Pages: viii, 269 p.
    ISBN: 0-19-518512-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121463
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    There are no slaves in France : the political culture of race and slavery in the Ancien ReÌgime (2000)
    New York : Oxford University Press
    Details
    Keywords: France, Race relations, History, 18th century. ; Blacks, Legal status, laws, etc., France, History, 18th century. ; Political culture, France, History, 18th century. ; Racism, France, History, 18th century.
    Pages: x, 210 p.
    ISBN: 0-585-32788-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=53439
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  • 48
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    Bowing to necessities : a history of manners in America, 1620-1860 (2000)
    New York : Oxford University Press
    Details
    Keywords: Etiquette, United States, History.
    Notes: Part I -- Hierarchy: manners in a vertical social order, 1620-1740.Manners for gentlemenManners over minorsManners maketh menPart II --Revolution: an opening of possibilities, 1740-1820.Middle class risingYouth risingWomen risingPart III -- Resolution: manners for democrats, 1820-1860.Manners for the middle classManners for adultsLadies first?
    Pages: x, 310 p.
    ISBN: 0-19-530339-3
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129794
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    The Oxford dictionary of the Jewish religion (2000)
    New York : Oxford University Press
    Details
    Keywords: Judaism, Dictionaries.
    Pages: xviii, 764 p.
    ISBN: 0-585-38345-6
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=53320
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  • 50
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    Marriage wars in late Renaissance Venice (2001)
    Oxford ; New York : Oxford University Press
    Studies in the history of sexuality  
    Details
    Keywords: Venice (Italy), Social conditions, To 1797 ; Electronic books ; Marriage, History, Italy, Venice ; Renaissance, Italy, Venice
    Pages: xi, 221 p.
    ISBN: 0-19-518018-6
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92688
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  • 51
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    Joyce's revenge : history, politics, and aesthetics in Ulysses (2002)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Great Britain, Relations, Ireland. ; Ireland, In literature. ; Ireland, Relations, Great Britain. ; Joyce, James,, 1882-1941., Ulysses. ; Joyce, James,, 1882-1941, Aesthetics. ; Joyce, James,, 1882-1941, Political and social views. ; Literature and history, Ireland, History, 20th century. ; Politics and literature, Ireland, History, 20th century.
    Pages: xii, 306 p.
    ISBN: 0-585-48623-9
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=100300
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  • 52
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    The Oxford dictionary of philosophy : Dictionary of philosophy (2000)
    New York : Oxford University Press
    Oxford paperback reference  
    Details
    Keywords: Philosophie, Dictionnaires anglais. ; Philosophy, Dictionaries.
    Pages: ix, 418 p.
    ISBN: 0-585-11072-7
    URL: http://www.netlibrary.com/urlapi.asp?action=summary&v=1&bookid=12313
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  • 53
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    Susanna Wesley : the complete writings (2000)
    New York : Oxford University Press
    Details
    Keywords: Wesley, Susanna Annesley,, 1669-1742. ; Wesley, Susanna Annesley,, 1670-1742. ; Anglicans, England, Biography.
    Pages: xiv, 504 p.
    ISBN: 0-585-24572-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=23631
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  • 54
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    The crime in mind : criminal responsibility and the Victorian novel (2003)
    New York : Oxford University Press
    Details
    Keywords: Crime in literature. ; Criminal liability in literature. ; Criminals in literature. ; English fiction, 19th century, History and criticism. ; Law and literature, History, 19th century. ; Legal stories, English, History and criticism. ; Responsibility in literature.
    Notes: Organizing crime : conduct and character in Oliver Twist : prologue to George Eliot's crimes -- "To fix our minds on that consequence" : minding consequences in Adam Bede and Felix Holt -- Middlemarch, Daniel Deronda, and the crime in mind -- James Fitzjames Stephen and the responsibilities of narrative -- Modern responsibilities
    Pages: viii, 275 p.
    ISBN: 0-19-518524-2
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121487
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  • 55
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    Defending Ireland : the Irish state and its enemies since 1922 (2000)
    Oxford : Oxford University Press
    Details
    Keywords: Ireland, Defenses, History, 20th century. ; Ireland, Foreign relations, 1922- ; Ireland, Military policy, History, 20th century. ; Ireland, Politics and government, 1922- ; National security, Ireland, History, 20th century.
    Pages: 382 p.
    ISBN: 0-585-48615-8
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=100313
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  • 56
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    Playing the races : ethnic caricature and American literary realism (2004)
    New York : Oxford University Press
    Details
    Keywords: United States, Ethnic relations, History, 19th century. ; United States, Race relations, History, 19th century. ; American fiction, 19th century, History and criticism. ; Caricatures and cartoons, United States, History, 19th century. ; Ethnicity in literature. ; Race in literature. ; Realism in literature. ; Stereotype (Psychology) in literature.
    Notes: Introduction: the age of caricature, the age of realism -- William Dean Howells and the touch of exaggeration which typifies -- "I want a real coon": Twain and ethnic caricature -- A Jamesian art to be cultivated -- Edith Wharton's flamboyant copy -- The "curious realism" of Charles Chesnutt
    Pages: viii, 196 p.
    ISBN: 0-19-518578-1
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=121496
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  • 57
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    The Great War and the language of modernism (2003)
    New York : Oxford University Press
    Details
    Keywords: Eliot, T. S., (Thomas Stearns),, 1888-1965, Views on war. ; Pound, Ezra,, 1885-1972, Views on war. ; Woolf, Virginia,, 1882-1941, Views on war. ; American poetry, 20th century, History and criticism. ; Americans, Great Britain, History, 20th century. ; Modernism (Literature), Great Britain. ; Modernism (Literature), United States. ; World War, 1914-1918, Great Britain, Literature and the war.
    Pages: xiii, 395 p.
    ISBN: 0-19-518055-0
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=92703
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    Consciousness lost and found : a neuropsychological exploration (2000)
    Oxford : Oxford University Press
    Details
    Keywords: Consciousness. ; Neuropsychology.
    Pages: 272 p.
    ISBN: 0-585-24486-3
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=27427
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  • 59
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    Social movements : identity, culture, and the state (2002)
    Oxford ; New York : Oxford University Press
    Details
    Keywords: Mouvements sociaux. ; Social movements.
    Notes: pt. I. Introduction. Opportunities and identities: bridge-building in the study of social movements / David S. Meyer -- pt. II. States and policies. State repression and democracy protest in three southeast Asian countries / Vincent Boudreau -- Mobilization on the South African gold mines / T. Dunbar Moodie -- Multiple meditations: the state and the women's movements in India / Manisha Desai -- The contradictions of gay ethnicity: forging identity in Vermont / Mary Bernstein -- Creating social change: lessons from the civil rights movement / Kenneth T. Andrews -- pt. III. Organization and strategies. The "meso" in social movement research / Suzanne Staggenborg -- Strategizing and the sense of context: reflections on the first two weeks of the Liverpool docks lockout, September-October 1995 / Colin Barker and Michael Lavalette -- Factions and the continuity of political challengers / Mildred A. Schwartz -- More than one feminism: organizational structure and the construction of collective identity / Jo Reger -- The development of individual identity and consciousness among movements of the left and right / Rebecca E. Klatch -- pt. IV. Collective identities, discourse, and culture. Toward a more dialogic analysis of social movement culture / Marc W. Steinberg -- Materialist feminist discourse analysis and social movement research: mapping the changing context for "community control" / Nancy A. Naples -- From the "beloved community" to "family values": religious language, symbolic repertoires, and democratic culture / Rhys H. Williams -- External political change, collective identities, and participation in social movement organizations / Belinda Robnett -- pt. V. Conclusion. Meaning and structure in social movements / Nancy Whittier
    Pages: xvi, 366 p.
    ISBN: 0-19-530277-X
    URL: http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=129231
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    Electronic Resource
    Electronic Resource
    1H NMR study of the local magnetic field gradients in evoluting porous structures. An application to cement gels (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7621-7626 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: When placed into an external magnetic field inhomogeneous porous structures, like rocks, cement gels, ceramics, etc., exhibit strong local magnetic field gradients (LMFG), which are inherently related with the size, shape, and distribution of their pores. In this paper, we present a method of measuring LMFG in a liquid-filled porous media, provided that the fast exchange model sufficiently describes water motion in the pores, which is based solely on the measurement of the water 1H NMR spin lattice relaxation rates and the knowledge of the unrestricted diffusion coefficient. The method is applied to two hydrating white cement samples with different hydration kinetics, and the results are correlated with the time evolution of the pore structure. It is shown that the measured LMFG have extremely high values, which qualitatively reflect the sharp needlelike morphology of the internal cement gel surface. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1311973
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    Electronic Resource
    Electronic Resource
    Triplet states in a series of Pt-containing ethynylenes (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7627-7634 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By use of optical steady state and time resolved spectroscopy, we studied the evolution of the triplet excited state in a series of six ethynylenic polymers of the structure [-Pt(PBu3n)2-C(Triple Bond)C-R-C(Triple Bond)C-]n where the spacer unit R is systematically varied to give optical gaps from 1.7–3.0 eV. The inclusion of platinum in the polymer backbone induces a strong spin-orbit coupling such that triplet state emission (phosphorescence) associated with the conjugated system can be detected. Throughout the series we find the S1-T1 (singlet-triplet) energy splitting to be independent of the spacer R, such that the T1 state is always 0.7±0.1 eV below the S1 state. With decreasing optical gap, the intensity and lifetime of the triplet state emission were seen to reduce in accordance with the energy gap law. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1313527
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    Electronic Resource
    Electronic Resource
    Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7511-7518 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A modified conductorlike screening continuum solvation model, implemented in the quantum chemistry program GAMESS, has been extended to second order perturbation theory (MP2). Two possible schemes have been considered: (a) the calculation of the MP2 energy using the solvated Hartree–Fock (HF) orbitals, and (b) the implementation of a double-iterative procedure where the HF density is updated with respect to the MP2 surface charges. The influence of the self-consistency of the surface charge distribution with respect to the MP2 density has been analyzed for a small dataset of 21 neutral molecules and 13 ions. In addition, the details of the distribution of surface charge density (σ profiles) and the effects of electron correlation on the accuracy of such distributions is analyzed in terms of the overall concept of deviation of continuum models from dielectric theory, leading to insights into higher order models. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1313789
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    Electronic Resource
    Electronic Resource
    Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7519-7529 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The conductorlike continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS, implemented at the Møller–Plesset Order 2 (MP2) level of theory has been applied to a group of push–pull pyrrole systems to illustrate the effects of donor/acceptor and solvation on the stability and energetics of such systems. The most accurate theoretical gas and solution phase data to date has been presented for the parent furan-2-carbaldehyde (furfural) system, and predictions made for three additional analogues, thiophene-2-carbaldehyde, pyrrole2-carbaldehyde, and, cyclopentadiene-1-carbaldehyde. Solvent effects on internal rotational barriers in all systems were evaluated over six different values of dielectric, using the new method. Calculated electrostatic energies are shown to be highly sensitive to level of theory incorporated. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1313790
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    Electronic Resource
    Electronic Resource
    Mesoscopic bead-and-spring model of hard spherical particles in a rubber matrix. I. Hydrodynamic reinforcement (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7554-7563 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Exploiting an electrostatic analogy, we show that the elastic forces between a set of rigid particles embedded in a phantom polymer network can be represented by a simple bead-and-spring model. The beads represent the particles and the springs the rubber matrix. The model is validated by Monte Carlo simulation of rubbers filled with hard spherical particles, at volume fractions between 0.1 and 0.3. We derive both the moduli and the full stress–strain curves, under uniaxial elongation. The model reproduces and extends previous theoretical results on the so-called hydrodynamic reinforcement effect. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1311972
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    Temperature dependence of electron transmission through organized organic thin films (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7571-7577 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The temperature dependence of electron transmission through various organized organic thin films (OOTFs) was investigated. For most systems a strong dependence of the transmission efficiency on temperature was observed, even for a relatively small temperature range. The well defined structure of the OOTFs and the monitoring of the angular dependence of both the initial and the final velocities of photoelectrons were used to reveal the mechanism behind the temperature effect and further elucidate the transmission mechanism. A simple model, which assumes that the electron transmission yield is much higher along the organic chains than in any other direction, was able to reproduce the experimental observations. We find that the photoelectron transmission yield through OOTFs is extremely sensitive to the structural order in the film. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1313238
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    Wave-packet dynamics in a cyanine dye molecule excited with femtosecond chirped pulses (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7546-7553 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Femtosecond vibrational wave-packet dynamics in a cyanine molecule is observed to be strongly dependent on the chirp direction of the excitation pulse. The slow-decay component associated with an oscillatory structure, which corresponds to the excited-state lifetime and a vibrational mode of 160±10 cm−1, respectively, is measured by the femtosecond time-resolved transmission spectroscopy. The excited-state population is substantially decreased and enhanced in the cases of negatively chirped (NC) and positively chirped (PC) excitations, respectively. A quantum mechanical calculation by means of the split operator scheme is performed to reproduce the wave-packet propagation after the chirped pulse excitation. The calculation shows that the spatial distribution of the wave packet for the NC case is narrower than that for the PC case during the excitation, and that the overlap integral between the excited- and ground-state wave packets determines the efficiency of the population dumping. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1313542
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    Characterization of surface defects on MgO thin films by ultraviolet photoelectron and metastable impact electron spectroscopies (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7564-7570 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Metastable impact electron spectroscopy (MIES) and ultraviolet photoelectron spectroscopy are used in this study to investigate low-defect and defective MgO(100) thin films. Unlike low-defect films, defective films exhibit a new spectroscopic feature located ∼2 eV above the top of valence band. Exposing the defective film to oxygen quenches the emission of electrons from F centers created on the surface and in the subsurface regions. Extended defects, unseen in the MIES spectra of the clean surface, are detectable using NO titration. MIES and thermal programmed desorption indicate that at ∼100 K NO adsorbs dissociatively on defects, forming N2O. Only a small fraction of the MgO surface becomes covered with N2O at ∼100 K for the low-defect MgO film indicating that N2O molecules preferentially adsorb on the extended defects. The saturation coverage of N2O increases appreciably for the defective sample. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1313239
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    The Yang–Yang relation and the specific heats of propane and carbon dioxide (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7530-7545 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Yang–Yang relation expresses the heat capacity at constant volume, CV(T,ρ), of a fluid linearly in terms of the second temperature derivatives of the pressure and the chemical potential, p″(T,ρ) and μ″(T,ρ). At a gas–liquid critical point CV diverges so, on approaching Tc from below, either pσ″(T), or μσ″(T), or both must diverge, where the subscript σ denotes the evaluation of p and μ on the phase boundary or vapor-pressure curve. However, previous theoretical and experimental studies have suggested that μσ″(T) always remains finite. To test these inferences, we present an analysis of extensive two-phase heat capacity data for propane recently published by Abdulagatov and co-workers. By careful interpolation in temperature and subsequently making linear, isothermal fits vs specific volume and vs density, we establish that the divergence is shared almost equally between the derivatives pσ″(T) and μσ″(T). A re-examination of the analysis of Gaddy and White for carbon dioxide leads to similar conclusions although the singular contribution from μσ″(T) is found to be of opposite sign and probably somewhat smaller than in propane. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1308284
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    Optical activity effects in second harmonic generation from anisotropic chiral thin films (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7578-7581 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Circular-difference effects in second-harmonic generation have been used to study chiral, anisotropic thin films of a helicene derivative. For such samples, these effects arise both from the chirality of the film and from its anisotropy. We show theoretically and experimentally that there is a fundamental difference between a circular-difference effect originating from chirality and anisotropy. A method is described that distinguishes the two contributions. © 2000 American Institute of Physics.
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    Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7588-7592 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Recent molecular dynamics data on the diffusion of linear diatomic and triatomic molecules in the zeolite silicalite are analyzed in terms of a new correlated model [F. Jousse, S. M. Auerbach, and D. P. Vercauteren, J. Chem. Phys. 112, 1531 (2000)] capable to account for both first- and higher-order correlation effects. This "N-step" model reproduces very well our calculated mean square displacements and diffusion coefficients of the molecules considered. The improvements with respect to the results obtained with our previous "two-step" model [P. Demontis, J. Kärger, G. B. Suffritti, and A. Tilocca, Phys. Chem. Chem. Phys. 2, 1455 (2000)] are remarkable for all molecules except chlorine, showing that only in this case the effect of (negative) correlations spanning more than two jumps between channel intersections (∼20 Å) can be neglected. The basic trajectory analysis in terms of single- and two-step models, besides being an useful reference, provides all the input data needed for the application of the N-step model. Indeed, in its silicalite formulation, the N-step model is strongly linked to the two-step one because it calculates the probability of a sequence of jumps in the same channel by means of the correlations between any two consecutive jumps. Finally, the possibility to obtain qualitative insight into the diffusive mechanism through various kind of correlation coefficients is discussed. © 2000 American Institute of Physics.
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    Bimolecular recombination quenching in Langmuir Blodgett multilayers (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7598-7605 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model is developed that describes bimolecular recombination of photogenerated carriers in two dimensional systems. Carriers are free to diffuse in two dimensions and undergo bimolecular recombination, while drifting under the influence of an electric field in the third dimension. The model describes a competition between carrier loss due to transiting and loss due to bimolecular recombination. This model of recombination quenching is then used to obtain information on microscopic parameters associated with photogeneration efficiency and charge transport in organic quantum wells formed from Langmuir Blodgett films of conjugated molecules. The ratio of the intralayer to interlayer tunneling rates is found along with the quantum efficiency for photocarrier generation for two bis-phthalocyanine amphiphilic molecules. © 2000 American Institute of Physics.
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    Effect of charge transfer interaction and disorderness on transport properties of polyaniline systems (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7593-7597 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Films of pure polyaniline and polyaniline-tetracyanoquinodinodimethane have been prepared. The optical absorption spectra of both the samples in the emeraldine base forms are explained in light of the three-dimensional exciton model. A temperature dependence study of the electrical conductivity of the samples shows an interesting crossover phenomenon (Tc=143 K) which may be considered as competition of the two opposingly directed factors, namely, charge transfer interaction and the disorderness parameter (r). While charge transfer interaction is evident from optical absorption spectroscopy, the extent of disorderness is reflected by the results of CHN microanalysis and temperature dependent electrical conductivity measurement. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1313219
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    A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7582-7587 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this investigation we use B3LYP density functional theory (DFT) to investigate the CVD growth mechanism of (100) diamond. Our results are consistent with the Garrison mechanism in which the dimer-opening step involves simultaneous formation of a surface olefin and dissociation of the dimer. We calculate this step to have a barrier of 9.6 kcal/mol. The olefin is then attacked by a surface radical to form a six-membered ring. We find this reaction to be the rate-limiting step with an activation energy of 13.6 kcal/mol. This is in excellent agreement with the experimental value of 15 kcal/mol obtained by the selective growth method and XPS. The direct ring-opening and ring-closing reaction from adsorbed CH2 radical has an activation energy of 49.4 kcal/mol and does not contribute significantly to the growth rate. The barrier on larger clusters that include the effects of neighboring adsorbed hydrogen increases to 15.6 kcal/mol. Additionally, our calculated vibrational frequencies agree within 2% of experimental IR and HREELS spectra. © 2000 American Institute of Physics.
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    Influence of electric field on interwell tunneling rate in quasi two dimensional organic quantum wells (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7606-7612 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The tunneling rate of photocreated charge carriers between layers in Langmuir–Blodgett multilayer structures is measured indirectly using the novel technique of bimolecular recombination quenching. The tunneling rate is demonstrated to be dependent upon the applied electrostatic potential difference between the layers. This dependence is explored in light of the Marcus theory of charge transfer. That theory was developed to describe redox reactions where the driving force is supplied by a chemical potential difference between two chemically different parts of a more complex system. In the current work the electrostatic potential replaces the chemical potential as the driving potential. The field dependence of the exciton dissociation probability is also determined. © 2000 American Institute of Physics.
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    On the non-Arrhenius temperature dependence of the interwell electron tunneling rate in quasi two dimensional organic quantum wells (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7613-7620 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The tunneling rate of photocreated charge carriers between layers in Langmuir–Blodgett multilayer structures is measured indirectly using the novel technique of bimolecular recombination quenching. The tunneling rate is measured as a function of the applied electrostatic potential difference between the layers as the temperature is varied between 300 and 4 K. This dependence is examined in light of the Marcus theory of charge transfer where the electrostatic potential replaces the chemical potential as the driving potential. The expectations of the Marcus theory are not met and the rate is effectively temperature independent, contrary to expectation. Other mechanisms are explored that may explain the lack of temperature dependence including the role of high frequency vibrations and the role of the zero point energy of those vibrations. The temperature dependence of the exciton dissociation probability is also examined. © 2000 American Institute of Physics.
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    Aggregation of water molecules: Atmospheric implications (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6652-6659 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The equilibrium constants for water oligomers ranging from dimers to cyclic hexamers are determined using Wertheim's theory of associating systems. In the present model for water, the pair potential has a spherical hard core, and tetrahedral hydrogen bonds which are represented by an energy parameter and an interaction volume. On the basis of the present theory, one predicts that in earth's troposphere, water dimers and perhaps trimers may contribute to the absorption of solar radiation, but concentrations of higher oligomers are too low to influence the optical properties of the earth's atmosphere. © 2000 American Institute of Physics.
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    Direct observation of the steric effect in Penning ionization reaction of Ar*+CHCl3→CHCl2++Cl+e−+Ar (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6673-6676 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Steric effect in the Penning ionization reaction of Ar*(3P2,0)+CHCl3→Ar+CHCl2++Cl+e− was directly observed at an average collision energy of 0.13 eV using the oriented CHCl3 molecular beam. The product CHCl2+ ions are measured for the H-end, the CCl3-end, and sideways orientations. The obtained steric opacity function reveals that the CCl3-end orientation is more favorable than the H-end orientation, and the sideways approach is found to be more favorable than the collinear approaches from both ends of the molecule. Furthermore, we confirm the good correlation between Penning ionization anisotropy and the electron density distribution of the 2a2 HOMO orbital of the CHCl3 molecule, whose electron cloud is mostly localized around the sideways. These results substantiate the electron exchange mechanism which is commonly accepted for the Penning ionization reaction, where the overlap of projectile atomic and target molecular orbital plays a key role in Penning ionization efficiency. © 2000 American Institute of Physics.
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    Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6677-6686 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential-energy curves for the X 1Σg+, a 1Πg, a′ 1Σu−, w 1Δu, c3 1Πu, and b 1Πu states of N2 have been investigated in full configuration interaction (FCI) and coupled-cluster response calculations. The equilibrium bond lengths, adiabatic excitation energies, and harmonic frequencies have been obtained with the coupled-cluster singles model (CCS), an approximate coupled-cluster singles and doubles model (CC2), the coupled-cluster singles and doubles model (CCSD), and an approximate coupled-cluster singles, doubles, and triples model (CC3), and subsequently compared to FCI results. The weak and strong features of the coupled-cluster models are discussed and illustrated. Overall, improvements towards FCI are obtained in the hierarchy CCS–CC2–CCSD–CC3. CC3 is always consistently better than CCSD, and for all the considered spectroscopic constants CC3 provides excellent results. Examples where the CC3 model fails are also given. The noniterative triples model, CCSDR(3), is compared to the iterative triples models CC3 and FCI. CCSDR(3) recovers the major part of the CC3 correlation contribution and is thus a cheap alternative to the CC3 model. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1311294
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    Photodissociation and recombination of F2 molecule in Ar54 cluster: Nonadiabatic molecular dynamics simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6660-6672 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photodissociation and recombination of an F2 molecule embedded in an Ar cluster is investigated. The electronic states involved are described by the valence bond approach for the F(2P)+F(2P) interaction, with spin–orbit coupling included and the anisotropic interactions between F and Ar atoms described by the diatomics-in-molecules (DIM) approach. The potential energy surfaces for 36 electronic states and the nonadiabatic couplings between them are constructed in this basis. The surface hopping method is used for dynamical simulations. The main results are: (i) Spin nonconserving transitions play a crucial role both in the dissociation and in the recombination dynamics. (ii) The ratio between the population of the triplet states and the population of the singlet states reaches the statistical equilibrium value of 3:1 60 fs after the photoexcitation, but the population of specific singlet and triplet states remains nonstatistical for at least 1.5 ps. (iii) Recombination on the only bound excited state (3Πu) becomes significant within 100 fs and builds up to 40% of the trajectories within 1 ps after excitation of the cluster with 4.6 eV. This is in accord with recent experiments on ClF/Ar solid, where strong emission from this state was found. (iv) 3% of recombination on the ground 1Σg state is found as well. (v) For excitation energy of 4.6 eV, the dissociation can be direct or delayed. In delayed dissociation the F photofragments hit the Ar cage more than once before escaping the cage. (vi) For excitation energy of 6.53 eV the yield of dissociation was found to be 100%, and the dissociation is direct only. © 2000 American Institute of Physics.
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    Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6687-6701 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new ab initio pair potential for water was generated by fitting 2510 interaction energies computed by the use of symmetry-adapted perturbation theory (SAPT). The new site–site functional form, named SAPT-5s, is simple enough to be applied in molecular simulations of condensed phases and at the same time reproduces the computed points with accuracy exceeding that of the elaborate SAPT-pp functional form used earlier [J. Chem. Phys. 107, 4207 (1997)]. SAPT-5s has been shown to quantitatively predict the water dimer spectra, see the following paper (paper II). It also gives the second virial coefficient in excellent agreement with experiment. Features of the water dimer potential energy surface have been analyzed using SAPT-5s. Average values of powers of the intermolecular separation—obtained from the ground-state rovibrational wave function computed in the SAPT-5s potential—have been combined with measured values to obtain a new empirical estimate of the equilibrium O–O separation equal to 5.50±0.01 bohr, significantly shorter than the previously accepted value. The residual errors in the SAPT-5s potential have been estimated by comparison to recent large-scale extrapolated ab initio calculations for water dimer. This estimate—together with the dissociation energy D0 computed from SAPT-5s—leads to a new prediction of the limit value of D0 equal to 1165±54 cm−1, close to but significantly more accurate than the best empirical value. © 2000 American Institute of Physics.
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    Water pair potential of near spectroscopic accuracy. II. Vibration–rotation–tunneling levels of the water dimer (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6702-6715 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nearly exact six-dimensional quantum calculations of the vibration–rotation–tunneling (VRT) levels of the water dimer for values of the rotational quantum numbers J and K ≤2 show that the SAPT-5s water pair potential presented in the preceding paper (paper I) gives a good representation of the experimental high-resolution far-infrared spectrum of the water dimer. After analyzing the sensitivity of the transition frequencies with respect to the linear parameters in the potential we could further improve this potential by using only one of the experimentally determined tunneling splittings of the ground state in (H2O)2. The accuracy of the resulting water pair potential, SAPT-5st, is established by comparison with the spectroscopic data of both (H2O)2 and (D2O)2: ground and excited state tunneling splittings and rotational constants, as well as the frequencies of the intermolecular vibrations. © 2000 American Institute of Physics.
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    Theoretical evidence for a bound doubly-excited 1B2(C 1s,n→π*2) state in H2CO below the C 1s ionization threshold (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6716-6723 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The group of three lowest singlet C 1s-excited states of formaldehyde H2CO is studied theoretically. The equilibrium geometries are determined at the restricted open-shell Hartree–Fock (ROHF) level and refined total energies are obtained using the multireference configuration interaction (MRCI) approach. In agreement with an earlier prediction [Chem. Phys. 122, 9 (1988)] the second lowest singlet state, 1B2, is characterized by a doubly excited, "two particle–two hole" (2p–2h), configuration C 1s,n→π*2. Our calculations predict that H2CO in the 1B2(2p–2h) state has a stable pyramidal equilibrium structure with a barrier to inversion of 0.28 eV, the valence angle being close to 107°. The calculated length of the CO bond is 1.390 Å. The 1B2(2p–2h) state is shown to be also bound with respect to all possible dissociation and rearrangement processes. The lowest predicted dissociation energy for the 1B2 state (H2CO*→H2+CO* reaction) is 0.29 eV (6.69 kcal/mol). The rationalization of the great stability of the 1B2(2p–2h) state is the similarity of its electronic structure to that of the first singly-excited state 2A″(n) of nitroxyl radical H2NO⋅. The neighboring states 1B1(C 1s→π*) and 1A1(C 1s→3s) are characterized within the same framework. Spectroscopic implications and possibilities for the experimental identification of the 1B2(2p–2h) state are discussed. © 2000 American Institute of Physics.
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    Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: Study of the van der Waals complex He–CH4 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6724-6735 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A general nonorthogonal coupled electron pair approach for the evaluation of electron correlation contribution is presented in details. The self-consistent field for molecular interactions wave function is used as reference state for a multistructure valence bond (VB) calculation. The central idea of the method is the optimization of the virtual space of the VB wave function by means of a procedure very close to the independent electron pair approach (IEPA) scheme. All the orbitals employed are expanded in the basis set of their fragment so as to exclude the basis set superposition error (BSSE) in a priori fashion. As an example, the application to the study of the van der Waals complex He–CH4 is reported. The equilibrium geometry of the system occurs at a He–C distance of 3.6 Å , with the He atom pointing to the center of one of the faces of the CH4 molecule, with a well depth of 19 cm−1. The potential energy surface of the He–CH4 complex is used to determine the parameters of a potential model which is employed in close-coupling calculations of integral state-to-state cross sections for rotationally inelastic scattering of methane molecules with helium atoms. The predicted values are compared with the available experimental data. © 2000 American Institute of Physics.
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    A theoretical approach to the O(1D)+H2O(X 1A1) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6736-6747 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio study of the ground potential energy surface (PES) of the O(1D)+H2O system has been performed, employing Møller–Plesset methods. From the stationary and additional points calculated, the ground PES has been modeled as a triatomic system, with an OH group of the H2O molecule treated as a single atom of 17.0 amu. The rate constant of reaction (1), O(1D)+H2O→2OH (main reaction channel), estimated from the quasiclassical trajectory (QCT) calculations is reasonably close to the recommended experimental value. For the relative translational energies explored (ET=0.234, 0.303, and 0.443 eV) and H2O at T=300 K, the QCT OH vibrational populations are in good agreement with the experimental values reported for the new OH fragment, but the QCT OH average rotational energies are in general quite larger than the experimental ones. Regarding the stereodynamics, for ET=0.234 eV there is not a clear tendency to a particular rotational alignment of the OH product with respect to the initial relative velocity vector, in agreement with experiments. The QCT results also show that nearly all reactive trajectories leading to reaction (1) take place through an insertion microscopic mechanism, which, even at the highest ET value considered (0.443 eV), is mainly (70%) a nondirect one. The collision complex has an average lifetime of about three rotational periods and a geometry around that of the HO(OH) hydrogen peroxide molecule. The QCT results concerning the microscopic mechanism of reaction (1) are in agreement with the suggested ones by the experimentalists to interpret their results. The present study should be considered as a starting point in the study of reaction (1) from which different aspects on the dynamics may be learned. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1311295
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    Induced-dipole contributions to the conductivity and dielectric response of molten ZnCl2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6782-6787 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A molecular dynamics simulation of molten ZnCl2 with a realistic interionic potential is used to evaluate the contribution of interaction-induced dipoles to the dielectric response, or equivalently, to the conductivity. The induced dipoles are included self-consistently in the interionic potential. The contribution is found to be significant across the accessible range of frequencies, modifying various features of the spectrum ordinarily attributed to elementary translations of the ionic charges, and markedly improving agreement with experimental spectra. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310602
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    Homogeneous nucleation rates of n-pentanol in nitrogen measured in a piston-expansion tube (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6774-6781 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Homogeneous nucleation rates of n-pentanol in nitrogen are presented. They are obtained from a piston-expansion tube (pex-tube) involving the nucleation pulse method which generates a limited number of nuclei that grow into droplets. The detection of the droplets is achieved by a new counting method developed on the basis of a CCD camera in combination with a laser light sheet. Nucleation rates between 104 and 109 cm−3 s−1 are covered for three nucleation temperatures 250, 260, and 270 K. The rates are plotted as isotherms vs supersaturation. Influence of the initial expansion temperature and the nucleation pressure on the nucleation rate is identified. Comparison with results available in literature and classical nucleation theory (CNT) is provided. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310597
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    Theoretical study of the dynamics, stereodynamics, and microscopic mechanism of the O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6748-6759 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A previously reported potential energy surface (PES) and a new barrierless PES (both based on ab initio data and describing the CH3 group as a pseudoatom) were used to study the O(1D)+CH4→OH+CH3 reaction with the quasiclassical trajectory (QCT) method. The new PES accurately reproduces the experimental rate constant values, in contrast to the previous PES. The QCT study was mainly performed at the relative translational energy (ET) resulting from the photodissociation of N2O at 193 nm (〈ET〉=0.403 eV), although the collision energy obtained from the photodissociation of O3 at 248 nm (〈ET〉=0.212 eV) was also considered. Good agreement between theory and experiment was obtained for the OH vibrational populations and for the OH rotational populations for the v′≥2 vibrational levels, while the rotational distributions for v′=0–1 are more excited than in the experiment. The QCT results at ET=0.403 eV satisfactorily reproduce the experimental kk′ angular distribution of the state-specific channel OH(v′=4, N′=8) and the corresponding ET′ distribution. For OH(v′=0, N′=5) the reproduction of these properties is poorer, especially for the ET′ distribution. At 0.403 eV the contribution of the abstraction mechanism to the reaction mode is negligible and two insertion like mechanisms (with fast or slow elimination) are found to be predominant, as suggested experimentally. The discrepancies observed between the QCT and experimental results can be explained on the basis of the defective description of the insertion/slow elimination mechanism provided by the model. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1289823
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    Far-ultraviolet resonance Raman spectroscopy of nitrate ion in solution (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6760-6773 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Resonance Raman spectra are presented for the nitrate anion, NO3−, in water, ethylene glycol, methanol, and acetonitrile solution at six excitation wavelengths from 246 to 204 nm, on resonance with the lowest π→π* excitation. Absolute Raman cross sections for the CH stretches of ethylene glycol and methanol at these wavelengths are also reported. The nitrate spectra in all four solvents are dominated by fundamentals, overtones, and combination bands of the totally symmetric NO stretch (ν1) near 1043 cm−1 and the out-of-phase NO stretches (ν3) at 1340–1400 cm−1, consistent with substantial changes in NO bond length upon π-electron excitation. The intensity in ν3 and the (approximate)60 cm−1 splitting of this nominally degenerate vibration are indicative of pronounced breaking of the isolated molecules D3h symmetry by the local solvent environment. Intensity in the overtone of the out-of-plane mode (ν2) near 830 cm−1 suggests a change in the equilibrium geometry from planar to pyramidal upon electronic excitation. The absorption spectra and absolute Raman cross sections are simulated with a model that considers resonance with two orthogonally polarized electronic states whose degeneracy is broken by the locally asymmetric environment. Both solvent reorganization and geometry changes along the nitrate molecular vibrations make major contributions to the breadth of the absorption band. No differences between resonant and nonresonant linewidths are observed for the ν1 band. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310615
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    Reorientational disorder of anions in the hydrogen sulfides of sodium and potassium (NaDS and KDS) investigated by neutron diffraction between T=4 K and T=470 K (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6788-6794 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: High resolution neutron powder diffraction experiments on NaDS and KDS were carried out as a function of temperature between T=4 K and T=470 K at ROTAX (ISIS, UK). The probability density function (pdf) of the atoms was studied in detail, in particular that of deuterium. Several forms of temperature dependent reorientational disorder of the anions are the reason for structural polymorphism of these compounds. A monoclinic low (LTM), a rhombohedral middle (MTM), and a cubic high temperature (HTM) modification are the polymorphs. For the structures of the different modifications the parameters were refined by the use of split-atom models, Fourier synthesis, and/or cubic harmonics. As a main result of this study the anisotropy of the pdf of deuterium in NaDS and KDS was evaluated. It is due to large amplitudes of librations of the anions. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310618
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    Structural and thermodynamic description of supercritical argon with ab initio potentials (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6815-6821 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The self-consistent integral equation method is applied to calculate the structure and the thermodynamic properties of supercritical argon considered in a recent neutron-scattering experiment by Pfleiderer et al. [J. Chem. Phys. 111, 2641 (1999)]. Two kinds of potentials, different in nature, are used for the calculations. One is an empirical standard potential and the other is founded upon ab initio quantum chemical calculations. The small discrepancies between the two approaches are discussed, and the results are compared to the recent measurements for structure and experimental thermodynamic properties as well. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1290131
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    Solid effect in the electron spin dressed state: A new approach for dynamic nuclear polarization (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6795-6802 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe a new type of solid effect for dynamic nuclear polarization (DNP) that is based on simultaneous, near resonant microwave (mw) and radio frequency (rf) irradiation of a coupled electron nuclear spin system. The interaction of the electron spin with the mw field is treated as an electron spin dressed state. In contrast to the customary laboratory frame solid effect, it is possible to obtain nuclear polarization with the dressed state solid effect (DSSE) even in the absence of nonsecular hyperfine coupling. Efficient, selective excitation of dressed state transitions generates nuclear polarization in the nuclear laboratory frame on a time scale of tens of μs, depending on the strength of the electron–nuclear coupling, the mw and rf offset and field strength. The experiment employs both pulsed mw and rf irradiation at a repetition rate comparable to T1e−1, where T1e is the electronic spin lattice relaxation time. The DSSE is demonstrated on a perdeuterated BDPA radical in a protonated matrix of polystyrene. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310599
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    Infrared spectra of cesium chloride aqueous solutions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6803-6814 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The aqueous solutions of CsCl were studied at room temperature by infrared (IR) spectroscopy in the entire solubility range, 0–1200 g/L, using attenuated total reflection (ATR) sampling. The influence of anomalous dispersion on the IR–ATR spectra was evaluated by calculating the imaginary refractive index, k(ν), of each sample. Factor analysis (FA) was used to determine the number and abundance of species in the solutions. FA applied to both k(ν) spectra and IR-ATR spectra produced two principal spectra with a similar abundance of species. This result indicates that, even at high salt concentration, the optical effects do not influence the chemical analysis of IR–ATR spectra. The spectral modifications related to the salt concentrations are mainly first order. Second order effects were observed, but being weak, were not investigated. The two principal spectra are related to the two species present in the solution: pure water and CsCl–solvated water. From the latter, 2.8±0.4 water molecules were calculated to be associated with each close-bound Cs+/Cl− ion pair. In the case of KCl and NaCl aqueous solutions, both of which showed the same number of species, the number of water molecules associated to an ion pair was 5.0±0.4. That the latter number is different from that of CsCl indicates that the interaction between water molecules and ion pairs is different when cation Na or K in the chloride salt is replaced by Cs. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1290133
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    Thermodynamics of heterogeneous multicomponent condensation on mixed nuclei (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6822-6830 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We consider a nucleating center consisting of both an insoluble core and soluble species and develop the thermodynamics of isothermal formation of a droplet on such a nucleus in a multicomponent vapor mixture. Two different approaches to the derivation of the free energy of droplet formation within the framework of the capillarity approximation are considered. If condensation is not barrierless, the free energy of formation describes a multidimensional free-energy surface having a "well" point and a "saddle" point. It is shown that in a strict theory, taking account of surface enrichment effects, the compositions of droplets corresponding to these two points are equal and can be found without knowing the surface tension of the droplet. For the case of no surfactants in the droplet, we extend the Kuni method of investigating the behavior of the free energy of droplet formation to the case of heterogeneous multicomponent condensation on mixed nuclei, which makes it possible to find out all the main features of the free-energy surface without explicitly knowing the free-energy itself. The theoretical results are illustrated by numerical calculations for the water–methanol condensation on mixed nuclei. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1287615
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    Simulated structure, dynamics, and vibrational spectra of liquid benzene (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6851-6863 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A classical molecular dynamics simulation of liquid benzene is performed, using a potential model which allows for full molecular flexibility. The short range intermolecular radial distribution function is on average reminiscent of the crystalline structure, although practically no preferential orientation can be found for the molecules in the first coordination shell. The average cage lifetime and its vibrational dynamics are obtained from appropriate time correlation functions. The intramolecular vibrations are investigated by calculating the vibrational density of states and the infrared and Raman spectra, achieving an excellent agreement with the experimental data. Finally, the dephasing of the ν1(A1g) ring breathing mode and of the ν6(E2g) in-plane bending mode is analyzed on the basis of the Kubo dephasing function. For ν1 mode the Kubo correlation time of 516 fs agrees with the experimental value, and is consistent with a relaxation mechanism involving the cage reorganization. In contrast, ν6 has a practically pure Lorentzian line shape, with a width of 7.16 cm−1 in perfect agreement with the experimental value of 7.2 cm−1. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1290729
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    Microscopic model of carbon monoxide binding to myoglobin (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6831-6850 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a microscopic model of carbon monoxide (CO) binding to myoglobin which reproduces the experimentally observed Arrhenius pre-exponential factor of 109 s−1 and activation enthalpy distribution centered at 12 kJ/mol. The model is based on extensive ab initio calculations of CO interacting with a model heme-imidazole group which we performed using a fully quantum mechanical Hartree–Fock/density functional theory (HF/DFT) hybrid method. We fit the HF/DFT calculated energies, obtained for over 1000 heme-CO structures with varied CO and iron positions and orientations for both high (S=2) and low (S=0) spin states, to a model potential function which includes a bonding interaction in both of the spin states, electrostatic, and anisotropic Lennard-Jones-type interactions. By combining the x-ray determined protein structure with this potential and protein-CO interactions and internal heme interaction potentials obtained from established molecular dynamics literature, we calculate the energy required for the CO to reach the spin crossing from the heme pocket. We find that the transition between the two spin states occurs when CO and iron have activation enthalpies of 8 kJ/mol and 3 kJ/mol, respectively, which are necessary to move CO towards the iron and the iron atom relative to the heme plane Npyr. At the same time we find that 1 kJ/mol is needed to move Nε of His-64 and Cγ of Val-68 relative to the heme group. The requirement that these motions be synchronized reduces the Arrhenius pre-exponential by a factor of 150 from the 1012 s−1 obtained from CO motion across the heme pocket, leaving a factor of ∼ 6 to account for CO orientation and nonadiabaticity of the electronic spin change. The observed width of the enthalpy distribution is reproduced by assuming a Gaussian distribution of the heme positions with a standard deviation of 0.2 Å. We characterize the conformational relaxation by calculating an enthalpy barrier using x-ray structures of myoglobin in both the MbCO photoproduct and deoxy conformations, and we find a small difference, ∼ 5 kJ/mol, between the two conformations. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1309524
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    Potential-dependence of CO adlayer structures on Pt(111) electrodes in acid solution: Evidence for a site selective charge transfer (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6864-6874 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The oxidation of carbon monoxide on a Pt(111) electrode surface is studied under transient and stationary reaction conditions in a 0.1 M HClO4 aqueous solution as a function of the applied electrode potential. The optical response is investigated by optical second harmonic generation (SHG) at 280 nm and infrared absorption spectroscopy (IRAS) starting at low potentials where the electrode is not reactive [e.g., 0.1 V vs the reversible hydrogen electrode (RHE)] towards more positive potentials where CO oxidation is initiated. For transient reaction conditions, in the absence of CO dissolved in solution, the oxidation starts at about 0.5 V vs. RHE and consists of a fast oxidation of about 10% of the adlayer and of a second reaction with slower kinetics involving the removal of the complete CO layer (overlayer stripping). Under steady-state conditions in CO-saturated solution the CO adlayer is stable up to 0.9 V vs RHE. At 0.63 V an overlayer phase transition is indicated by a 20% increase of the isotropic component of the second harmonic (SH) intensity (pp-polarization). The same potential region for this phase transition in the adlayer structure is derived from IRAS spectra after correcting for the effect of the thin layer electrolyte in IRAS measurements. The disappearance of hollow sites, the appearance of bridge sites, as well as an increased occupation of on-top sites at 0.63 V is interpreted as corresponding to the adlayer phase transition. The observations are consistent with a transition from the c(2×2) to the ((square root of)19×(square root of)19) adlayer structure of CO. The high sensitivity of SHG with regard to structural phase transitions of the CO adlayer is explained by distinct charge transfer contributions to the second-order surface susceptibility at different coordination sites. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310604
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    Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6875-6881 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport diffusion of argon in the unidirectional channels of the molecular sieve AlPO4-5 has been studied using molecular dynamics simulations. Using the Green–Kubo formalism, this nonequilibrium property is, for the first time, extracted from just one equilibrium simulation. Apart from the computational advantages above nonequilibrium simulations, the new method also provides a way to check the validity of the assumption of linear response, which is at the basis of both methods. The transport diffusion coefficient for argon at 87 K and half the maximum loading is found to be equal to Dt=(1.4±0.1)×10−5 cm2/s, of which approximately 20% can be attributed to correlated, collective motion. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1310663
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    The HCO2 potential energy surface: Stationary point energetics and the HOCO heat of formation (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5138-5140 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The energies of six stationary points on the OH+CO→HOCO→H+CO2 potential energy surface have been calculated using the G3 and CBS-QB3 methods. An analysis combining ab initio and experimental enthalpies yielded ΔHf298 K (trans-HOCO)=−42.9±1.5 kcal mol−1 (−43.8±1.4 kcal mol−1) at the G3(CBS-QB3) level of theory. These results confirm the revised HOCO heat of formation derived from photoionization spectroscopy and suggest that the HOCO potential well is 8.8 kcal mol−1 shallower than previously thought. We discuss the implications of these results for accurate Rice–Ramsperger–Kassel–Marcus modeling or quantum mechanical scattering calculations of the OH+CO reaction. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1312824
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    Evidence for orientational tunneling of CO intercalated in C60: A nuclear magnetic resonance study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5141-5144 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We characterize the low-temperature dynamics of CO intercalated in C60 using NMR spectroscopy. CO in C60 is found to be dynamically inhomogeneous below 30 K: The 13CO line shapes reflect a dynamic disorder to static disorder transition, with only quantum tunneling among equivalent orientations in a local S6 symmetry potential remaining. The increased hindrance of the CO motion cannot be reconciled with common expectations of a homogeneous, thermally activated jumplike reorientation process, but is well accounted for in a model of orientational pinning due to asymmetric distortions of the cage potential. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1312866
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    Accurately solving the electronic Schrödinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer (He2) (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5145-5153 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new formula, EL−E∝(L+3/4)−3, to extrapolate energies, EL (that arise when the basis set is truncated at a finite angular momentum quantum number, L) to the limit, E, is derived and applied to the computation of the pair potential of He. Large basis sets up to d-aug-cc-pV5Z and -6Z are used, and in addition, a new cc-pV7Z set is presented. The full-CI is approximated using the "multireference averaged coupled-pair functional" (MR-ACPF) with 121 references. The calculated molecular constants of He2 are in excellent agreement with those recently obtained with r12-MR-ACPF [R. J. Gdanitz, Mol. Phys. 96, 1423 (1999)], but they agree only fairly with the complete-CI estimate of van Mourik and Dunning [J. Chem. Phys. 111, 9248 (1999)]. The potential of Komasa [J. Chem. Phys. 110, 7909 (1999)] which has been calculated with the "exponentially correlated Gaussians" method does not give a bound state. The sensitivity of the molecular constants 〈R〉 and D0 to errors of the interaction potential at different distances is estimated by perturbing the potential by Gaussian functions. The region of 5(approximately-less-than)R/a0(approximately-less-than)9 is found to be most sensitive. From this analysis, doubts arise that recent calculations (including the present one) are accurate enough to allow the molecular constants to be determined to better than (approximate)10%. © 2000 American Institute of Physics.
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    URL: http://dx.doi.org/10.1063/1.1290001
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