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  • 1
    Electronic Resource
    Electronic Resource
    Dependence of valency on geometry for configuration interaction wave functions (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 685-699 
    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: Earlier definitions of valencies of atoms, molecules, and molecular orbitals are extended to configuration interaction (CI) wave functions. Using these definitions, valencies both at equilibrium and nonequilibrium geometries of molecules are calculated at the CI level and compared with non-CI results. CI valency correlation diagrams are obtained. Valency variation with bond length using correlated wave functions is found to behave properly unlike in the case of SCF wave functions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370507
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100608
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A concept of charge and valence for ab initio wave functions (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 965-974 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A modified scheme of a previously developed concept of atomic valence numbers in molecules is presented. The relation to population analysis is demonstrated. The scheme is suitable for ab initio wave functions with extended basis sets. The procedure involved a combination of symmetric orthogonalization and contraction of the basis set. The method is used for a systematic investigation of a series of compounds with first-row atoms from Li to F. The predicted atomic charges and valence numbers are in line with results from infrared spectroscopy and multipole moment analysis.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100802
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    Paper (German National Licenses)
    Fulltext
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