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  • 1
    Electronic Resource
    Electronic Resource
    Calculation of polarizabilities by the CNDO method (1977)
    Springer
    Theoretical chemistry accounts 45 (1977), S. 53-59 
    Details
    ISSN: 1432-2234
    Keywords: Polarizabilities, CNDO calculation of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The polarizabilities of a number of small and medium size molecules are calculated using CNDO/2 wave functions. The first-order and the second-order perturbation equations are solved by variational procedures. The results are encouraging for the component along the internuclear axes and in the molecular plane. The effect of deorthogonalization of the CNDO/2 orbitals is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551458
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  • 2
    Electronic Resource
    Electronic Resource
    Frequency dependence of dc electric-field-induced second-harmonic generation (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 525-536 
    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: We derive theoretical experessions for molecular third-order frequency-dependent susceptibilities which represent dc electric-field-induced second-harmonic generation. Our results are valid also if some of the molecular eigenvalues are degenerate as long as the molecular ground state is nondegenerate. The results are in suitable form for quantitative applications, either to small atoms or molecules or to large organic conjugated or aromatic molecules.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260848
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    Paper (German National Licenses)
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