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  • 1
    Electronic Resource
    Electronic Resource
    Errors in the calculations of first-order and second-order energy perturbationsResearch Supported by NATO Research Grant No. 930. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 249-259 
    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 consider the calculation of first-order and second-order atomic and molecular properties from approximate ground-state wave-functions by using variational procedures for solving the first- and second-order perturbation equations. We evaluate the errors in the final results due to the error in the unperturbed wave-function and to the errors caused by the approximations in solving the perturbation equations. By combining slightly different results we can eliminate all first-order errors. Our analysis covers situations where perturbation expansions of the error in the ground-state wave-function are not feasible and it includes the effects due to approximations in solving the perturbation equations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100206
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    CNDO calculation of polarizabilities including polarization functions in the basis set (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 235-238 
    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: Electric polarizabilities are calculated by solving the first- and second-order perturbation equations through a variational procedure. Satisfactory numerical results are obtained for a number of molecules using the CNDO approximation with an extended basis set.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130209
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Effect of the rotational motion of molecules on their optical and magneto-optical activity (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 797-815 
    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: In the theoretical descriptions of natural and magneto-optical activity it is customary to average classically over molecular orientations. We develop a theoretical description of the two phenomena that includes the correct quantum mechanical representation of the rotational motion in order to find out whether or not the customary procedure is correct. We find that the inclusion of the quantum mechanical description of the rotational motion leads to the same result in the theory of optical activity and magneto-optical activity as the naive classical averaging over molecular orientations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090505
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    A variational method for calculating dynamic polarizabilitiesResearch supported by NATO Research Grant No. 930 (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 129-135 
    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 investigate whether or not a previously proposed variation-perturbation method for calculating static polarizabilities can be used also to calculate dynamic polarizabilities. We find that the method can be used for frequencies below the first excitation frequency of the system. By amending and supplementing the procedures for solving the second-order equations we can obtain the same accuracy for dynamic polarizabilities as in the previous procedure for static polarizabilities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110110
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Calculation of the mean polarizability derivatives of hydrocarbon molecules (1978)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 7 (1978), S. 268-270 
    Details
    ISSN: 0377-0486
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The mean polarizability derivatives of CH4, C2H2, C2H4 and C2H6 are calculated through a variational procedure. Satisfactory numerical results are obtained using the CNDO approximation with polarization functions included in the basis set. The frequency dependence of the means polarizability derivative is examined, and the separate contributions from σ and π electrons are calculated for the ethylene molecule.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jrs.1250070508
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    Paper (German National Licenses)
    Fulltext
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