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  • 1
    Electronic Resource
    Electronic Resource
    The third-order polarizability γ of C60: The role of low-lying two-electron excited singlet states Ag and Hg (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6603-6607 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The third-order polarizability γ of the C60 molecule has been calculated for the third harmonic generation at several incident frequencies using two different schemes of the sum-over-state (SOS) method, and the contribution of the low-lying singlet excited states as the second intermediate states has been analyzed. The group-theoretical analysis of the SOS expression clarifies that the 1Ag and 1Hg states are the only states that contribute to the γ as the second intermediate states. For the numerical analysis, the electronic states previously obtained in the semiempirical CNDO/S approximation with the singly and doubly excited configuration interaction method are used. It is found that the inclusion of the doubly excited configurations is essential in evaluating the γ. Those excited 1Ag and 1Hg states which make significant positive contributions to the γ are practically the doubly excited states. In order to secure error-free SOS calculations, equivalent but independent calculations have been also carried out with the frequency-dependent moment method. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481233
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of the higher-order frequency-dependent polarizabilities using the frequency-dependent moment method (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3243-3247 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The frequency-dependent moment (FDM) method proposed by Iwata [Chem. Phys. Lett. 102, 544 (1983)] has been applied to the calculation of the second- and third-order frequency-dependent polarizabilities. It is demonstrated that the FDM ab initio calculations on the HF molecule give the same numerical results as the sum-over-state (SOS) calculations. It is important that the FDM requires only the ground-state eigensolution of the CI matrix while the SOS requires all the eigensolutions. Calculations were also made on H2O and CH4. The FDM method becomes very effective when the CI matrix is so large that its direct diagonalization becomes formidable. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473062
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  • 3
    Electronic Resource
    Electronic Resource
    Dual-basis orthonormality-constrained variation method (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 765-775 
    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: The method of orthonormality-constrained variation is extended using a dual-basis set instead of a single orthonormal basis. The complete and the partial variation methods are discussed and applied to electronic systems. It is found that the present formulation leads to the most general equation in the coupling operator method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080511
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    Paper (German National Licenses)
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