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  • 2020-2022
  • 1975-1979  (110)
  • 1920-1924
  • 1976  (110)
  • Atomic, Molecular and Optical Physics  (110)
  • 101
    Digitale Medien
    Digitale Medien
    Many-electron theory in the Waller-Hartree spin-free method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 791-797 
    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: A many-electron theory is developed for the determination of pure spin state wave-functions and energies to avoid the difficulties in doing integration. The Waller-Hartree pure spin state wave-functions are very convenient for this purpose. The required explicit formulas for the values of the Waller-Hartree wave-functions Y(S, M) and HY(S, M) at some physical points are produced, where local orthonormal orbitals are used to simplify the calculation of HY(S, M). A method for the construction of these orbitals is given, and a transformation formula is also given to show the interchangability between the local energy expression and the conventional expectation energy integral.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100510
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  • 102
    Digitale Medien
    Digitale Medien
    Combined CI-HY studies of atomic states. IV. The four lowest 1S and four lowest 1P states of He and the lowest 1S and 1P states of H-1 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 853-866 
    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: Combined CI-HY method calculations are reported for the ground and first three excited S states of He with an error on the order of 10-7 a.u. within the same 120-term basis. For He 1P, the four lowest states are obtained with an error ≤2 × 10-6 a.u. within the same 102-term basis. H-1 S and 1P states are also treated by the same CI-HY technique. The utility of an spd Slater-type orbital, rijv, v = 0, 1 basis is investigated, with indications that it might be an excellent basis for states of first row atoms.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100514
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  • 103
    Digitale Medien
    Digitale Medien
    Energy bands of sp-hybrid crystals in the many-neighbor approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 867-872 
    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 many-neighbor approximation (MNA) is a molecular orbital approach in which the nth nearest-neighbor interaction is written in terms of the nth power of the next-nearest-neighbor (NNN) interaction parameter ρ(〈1). By adopting such an approach, an examination is made of the effect of the MN interactions on the crossed-band structure of sp-hybrid crystals. The results obtained show that the MN interactions cause the two allowed bands to expand, with increasing ρ, at the expense of the band gap. The significance of this gap reduction for Shockley surface states is briefly discussed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100515
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  • 104
    Digitale Medien
    Digitale Medien
    Calculation of intermolecular interactions within the PCILO framework (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 909-916 
    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 PCILO method was used to calculate the intermolecular interaction of London-van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole-1 for the nonane dimer,4.15 kcal · mole-1 for the water dimer, and3.60 kcal · mole-1 for the butene-2-cis-Li+ complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100519
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  • 105
    Digitale Medien
    Digitale Medien
    Generating functions for oscillator matrix elements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 951-954 
    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: Two general harmonic oscillator elements \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\hat x^s \hat p\left| n \right\rangle $$\end{document} and \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\exp \left[ { - \alpha \left( {\hbar /m*\omega } \right)\hat x^2 } \right]\exp \left( {\beta \hat x} \right)\left| n \right\rangle $$\end{document} are derived by a generating function method using operator techniques which contain practically all one- and two-centre integrals with equal frequencies of chemical physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100604
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  • 106
    Digitale Medien
    Digitale Medien
    On the hypervirial theorem and the scaling problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 975-983 
    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: It is shown that wave-functions obtained by a limited number of off-diagonal hypervirial relations are often out of scale. Optimum scaling of these functions so as to satisfy the virial theorem gives highly improved wave-functions and expectation values. The harmonic oscillator problem is treated as an example.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100608
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  • 107
    Digitale Medien
    Digitale Medien
    Molecular orbital interpretation of isomer shifts and quadrupole splitting of the mössbauer γ-line in the compounds of Antimony and Tin (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 993-1005 
    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 electronic parameters in the Mössbauer spectroscopy, electric field gradient (EFG), and change in the charge density at the nucleus site Δψ2(0) are evaluated on the basis of the CNDO/II method for various compounds of antimony and tin and compared with experimental data. The correlation between the isomer shift adn the quadrupole splitting with these electronic parameters is used to evaluate δR/R and Q and compared with the results of other workers. Different methods for the theoretical interpretation of the Mössbauer parameters are discussed. It was found that Molecular Orbital (MO) methods give quite reliable results for antimony and tin compounds and can be used for elucidating the bonding mechanism in these compounds.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100610
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  • 108
    Digitale Medien
    Digitale Medien
    A study of Löwdin's criterion for completeness of basis sets (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1049-1056 
    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: Löwdin has formulated a useful criterion for testing the completeness of an expansion basis set. From this criterion one may obtain an incompleteness coefficient for a truncated (finite) basis set. We have investigated the significance of this incompleteness coefficient for some of the basis sets we have used in our recent calculations of bounds to quantum mechanical properties. The similarity of the convergence properties between our bounds and the incompleteness coefficient suggests that Löwdin's criterion is likely to be useful in practice.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100615
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  • 109
    Digitale Medien
    Digitale Medien
    Electronic energies of the hydrogen molecule D′∏u and B″ Σu+ states (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1071-1073 
    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: Calculations of the electronic energies and wave-functions for the hydrogen molecule D'∏u and B″Σu+ states have been carried out at the estimated curve crossing distance of 1,5307 atomic units. The results show good agreement with previous calculations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100618
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  • 110
    Digitale Medien
    Digitale Medien
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1089-1090 
    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.560100624
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