ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
Filter
  • Atomic, Molecular and Optical Physics  (7)
  • Wiley-Blackwell  (7)
  • 1985-1989  (7)
  • 1970-1974
  • 1960-1964
  • 1986  (7)
  • 1
    Digitale Medien
    Digitale Medien
    Investigation of the hydrogen bonds between formaldehyde and hydrogen halides by pseudopotential Ab Initio method (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 137-142 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The weak hydrogen bonded systems H2CO⃛HX (X = F, Cl, Br, and I) have been studied by means of ab initio MO method with pseudopotential approximation. The stabilization energies of these hydrogen bonds are 8.96, 4.12, 3.00, and 2.21 kcal/mol, respectively. The interaction eneraction energies are farther decomposed according to Morokuma's energy decomposing scheme. It is found that the title complexes are mainly electrostatic, although the contribution of charge transfer is also significant.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300114
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    The conformation of o-benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 361-371 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The minimal energy conformations of o-benzosemiquinone anion radical were calculated for several cases of assignments by using the INDO method and the molecular geometry adjusting method. In order to know the effect of lithium ion in the solvent, the minimal energy conformations of the system of Li—O—H and o-benzosemiquinone anion radical were calculated. The calculations of the minimal energy conformations of this radical in t-butyl alcohol, alkaline aqueous ethanol, alkaline water, neutral methanol, and acetonitrile were carried out. The total energies of the minimal energy conformations in the assignment |A3| 〉 |A4| were lower than those in the assignment |A3| 〈 |A4|.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560290310
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    Introduction (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 1-2 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300702
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 4
    Digitale Medien
    Digitale Medien
    Charge deformation maps, molecular moments, and high-energy electron scattering (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 613-625 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We review the progress which was made during the last 6 years in the attempts to use electron diffraction data to gain insights into the electronic charge densities of isolated molecules and their moments. In regard to theory, we investigated the sensitivity of the elastic differential high-energy cross sections to the basis sets in the wave function calculations. Extensive calculations on H2O showed that there is no significant change by the molecular vibrations on the static charge density deformation maps. Finally new relations could be derived which allow the determination of nuclear and electronic moments from the differential cross sections at small angles. In regard to experimental data, new sets of purely elastic cross sections are available for He, Ne, CO2, N2, and CH4, which are compared with Hartree-Fock and limited configuration interaction wave function results. The differences are discussed. New experimental values for some moments for N2 and CH4 are reported.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300754
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 5
    Digitale Medien
    Digitale Medien
    The minimal energy conformations of o-benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 351-360 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The minimal energy conformations of o-benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals were calculated by using the INDO method and the molecular geometry adjusting method. Our previous calculations of o-benzosemiquinone anion radical in the lithium ion solution showed that the total energy of the minimal energy conformation in the case of the assignment |A3| 〉 |A4| were lower by approximately 320 kcal/mol than that in the case of the assignment |A3| 〉 |A4|. Therefore, the calculations of the minimal energy conformations of o-benzosemiquinone anion radicals in the metal ion solutions were carried out in the cases of the assignment |A3| 〉 |A4|. The conformations in both assignments A3 〈 A4 〈 0 and (A3 〈 0 〈 A4 and |A3| 〉 |A4|) were calculated.Although the metal ions were not explicitly contained in the molecular geometries, the minimal energy conformations are considered to be close to the real minimal energy conformations of o-benzosemiquinone anion radicals in the metal ion solutions. The C—O bond lengths has a good positive rank correlation with the stabilities of o-benzosemiquinone radicals in the divalent metal ion solutions and the bond angles ∠C3C4H4 had a good negative rank correlation with those stabilities.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560290309
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 6
    Digitale Medien
    Digitale Medien
    Study of photoelectron spectra of some XPY3 molecules (X = O, S and Y = Cl, Br) by the SCF-Xα-SW method (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 393-397 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper we extend our previous studies to investigate the ionization energies of some XPY3 molecules (X = O, S and Y = Cl, Br). The calculated orbital energies agree very well with reported experimental ionization energies. The molecular orbital orderings obtained coincide with recent experimental orbital assignments. The results are also compared with previous ab initio and semiempirical calculations for OPCl3, OPBr3, SPCl3, and SPBr3 molecules. The comparison indicates that the present results show improved agreement with experiment and clarify certain ambiguities in the earlier assignments.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560290313
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 7
    Digitale Medien
    Digitale Medien
    A HAM/3 study of substituted benzenes (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 453-465 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The semiempirical HAM/3 method is used to study ionization potentials, electron affinities, heats of formation, stabilization energies, dipole moments, and charge of mono- and disubstituted benzenes. Ionization potentials and electron affinities are calculated with good accuracy. The ground state properties are generally not well calculated by HAM/3. Errors in heats of formation and dipole moments are up to 50 kcal/mol and 2.4 D.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300402
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...