ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
Language
Number of Hits per Page
Default Sort Criterion
Default Sort Ordering
Size of Search History
Default Email Address
Default Export Format
Default Export Encoding
Facet list arrangement
Maximum number of values per filter
Auto Completion
Topics (search only within journals and journal articles that belong to one or more of the selected topics)
Show more topics
Feed Format
Maximum Number of Items per Feed
Permalink If you want to be able to use settings permanently, you must save your settings and then set a Bookmark to the permalink
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Shapes and sizes of molecular anions via topographical analysis of electrostatic potential (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4384-4390 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The theorem proposed by Pathak and Gadre [J. Chem. Phys. 93, 1770 (1990)], that the electrostatic potential (ESP) of negative ions must exhibit a directional negative valued minimum along any arbitrary direction has been verified for some small negative molecular ions, viz., OH−, CN−, N−3, NO−3, and NH−2. Also, as predicted by Gadre and Pathak [Proc. Ind. Acad. Sci. (Chem. Sci.) 102, 18 (1989)], the molecular ESP (MESP) maps are found to be devoid of local maxima. As a consequence, these maps reveal rich topographical details in the form of several saddle points as well as point minima. From the location of these critical points, estimates of the sizes and shapes of the negatively charged molecular ions are obtained. For anions, there exists a surface on which (large-closed-square)V⋅dS=0 and which passes through all the negative valued critical points (∇V=0). The ionic size estimates from the location of the critical points of the MESP are found to be in good agreement with the corresponding (spherically averaged) literature values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460625
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Some investigations of symmetry and extremal properties of molecular electron momentum densities (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8040-8046 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is known that the molecular electron momentum density γ(p) is inversion symmetric. In this article, the generalized repercussions of this fact on the symmetries of γ(p) are discussed. A comprehensive study of the symmetry transformation from positional to momentum density due to the introduction of inversion operator i in the symmetry point group of a molecular system (in r space) has been presented. The symmetry enhancement in C3v and Td point groups is brought out via the respective electron momentum density contour maps. Further, the extremal properties of γ(p) have been studied for CH4, H2O, HCN, NH3, C2H2, C2H4, C2H6, and CO molecules. The local maxima are observed at p=0 and elsewhere, whereas the minima and saddle points are invariably found to be at p=0 for the molecules studied here.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460138
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Rigorous bounds to molecular electron repulsion and electrostatic potential integrals (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3596-3602 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Novel rigorous upper and lower bounds, at primitive level, to general electron-repulsion integrals (ERIs) involving Gaussian basis sets have been derived and interconnections with the earlier works in the literature are brought out. New optimal strategies for a preemptive elimination of insignificant ERIs at atom and contraction levels are discussed and tested, resulting in a significant reduction in CPU time. Similar analysis is carried out for the computation of the molecular electrostatic potential for the first time in the literature, leading to a marked savings in computer time.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456892
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Reply to the comment on: Maximal and minimal characteristics of molecular electrostatic potentials: Some further extensions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8639-8639 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460055
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Maximal and minimal characteristics of molecular electrostatic potentials (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1770-1773 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Existence of strict local maxima within the molecular electrostatic potential (MESP) maps has been rigorously ruled out. The proof to this effect is based solely on the classical electrostatic Poisson equation. It has been further shown that at least one-directional negative-valued minimum in MESP for a negative molecular ion must occur along any arbitrary direction. Under some special circumstances, an equipotential MESP surface could exist for such a species. These results properly reduce to their atomic counterparts proven by Politzer and co-workers [Weinstein et al., Theor. Chim. Acta (Berl.) 38, 59 (1975); Sen and Politzer, J. Chem. Phys. 90, 4370 (1989)].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459703
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Atomic and molecular diamagnetic susceptibilities from Compton scattering data (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4327-4330 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A procedure is proposed for the extraction of molar Larmor diamagnetic susceptibilities χL=−N0e2〈r2〉/(6mc2) (N0 is the Avogadro number) for closed-shell atomic and molecular systems, starting exclusively from their electron momentum densities derived from experimental or theoretical Compton profile data. This procedure is essentially founded on a transcription of the coordinate-space nonlocal-density approximation (NLDA) of Gadre and Chakravorty [J. Chem. Phys. 86, 2224 (1987)] to momentum space. Numerical tests of this scheme to a variety of closed-shell systems yield decent estimates of their 〈r2〉 values which compare well with their experimental or theoretical counterparts.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457739
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Molecular electrostatic potentials: A topographical study (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 5253-5260 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The topography of the molecular electrostatic potential (MESP) is studied for some small neutral molecules and OH− ion. Different kinds of critical points (CP's) of rank 3 are identified and their occurrences are discussed. The correlation of these CP's with the molecular structure is brought out. Bond ellipticities are determined in terms of curvatures of bond CP's. These ellipticities show trends similar to those reported by Bader et al. [J. Am. Chem. Soc. 105, 5061 (1983)]. A typical example of OH− illustrates the existence of a degenerate nonisolated ring of CP's, which is a rather unique feature of the topology of the MESP of linear molecules. Some suggestive arguments with suitable examples, regarding indeterminacy of the nonisolated degenerate CP's, have been made.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462710
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Erratum: Shapes and sizes of molecular anions via topographical analysis of electrostatic potential [J. Chem. Phys. 94, 4384 (1991)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5492-5492 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461839
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Radii of monopositive atomic ions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 3149-3150 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An electrostatic model of "touching spheres'' of ionic charges with a common matching electron density in conjunction with the electron density corresponding to the minimum value of the anionic electrostatic potential is used to calculate approximate radii of the monopositive alkali metal ions. The theoretical values derived from the self-interaction corrected local-spin-density functional scheme are found to be in good agreement with the empirical estimates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465173
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Density-based electron localization function via nonlocal density approximation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 3574-3576 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464082
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...