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  • 1
    Electronic Resource
    Electronic Resource
    Analysis in terms of valence-bond structures of environmental effects on the electronic structure of moleculesA contribution from the “Grup de Química Quàmtica de l'Institut d'Estudis Catalans.” (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 511-525 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Environmental effects on the electronic structure of molecules caused by external perturbations are studied by means of an expansion of molecular orbital wave functions into valence-bond (VB) wave functions. Applications are carried out to the π system of butadiene, hydroxyethylene, acrolein, and carbonyl oxide and also to the full electronic system of water. The external perturbations considered are uniform electric fields, nonuniform electric fields, and reaction fields created by solvents. A different behavior is found between nonpolar and polar species in the presence of solvents. Some consequences on the behavior of molecules under the influence of the different electric fields are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400407
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 887-895 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Valence-bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one- and two-electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440516
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  • 3
    Electronic Resource
    Electronic Resource
    The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 361-372 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecules. A good linear relationship between the overlap self-similarity measure and the volume is found for molecules with the same number of electrons when the atoms of the systems being compared belong to the same row of the periodic table. Finally, an upper bound for the quantum molecular overlap self-similarity measure of molecules with a number of electrons up to 54 is given from the atomic quantum self-similarity measures obtained using Slater-type functions. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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