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  • 1
    Electronic Resource
    Electronic Resource
    Nonlinear optical properties of H2 and D2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1902-1908 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate wave functions of the James–Coolidge type, which account for electron correlation, are used to calculate for H2 and D2 the dynamic second hyperpolarizabilities (γ) which mediate the nonlinear optical processes: dc Kerr, dc electric-field-induced second-harmonic generation and third-harmonic generation. Values are given for a range of frequencies (ω=0 to ω=0.05 a.u.) as well as for some common laser frequencies. The effects of vibration are explicitly considered. As well, values of the dynamic field-gradient polarizabilities B and C are found. The results are more accurate than those previously published.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458072
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Equivariant Morse theory of theN-body problem: Application to potential surfaces in chemistry (1993)
    Springer
    Theoretical chemistry accounts 86 (1993), S. 297-313 
    Details
    ISSN: 1432-2234
    Keywords: Morse theory ; Potential surfaces ; Magnesium clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Morse inequalities linking the critical points of a potential function on the whole configuration space and its restrictions to either planar or linear configurations are derived from the Morse theory in its equivariant form. Brute potential functions arising from standard models of quantum chemistry need eventually morsification which can be achieved without altering the main chemical significances of the potential. Illustrative applications follow in the case of magnesium clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01128519
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 213-226 
    Details
    ISSN: 1432-2234
    Keywords: Hartree-Fock calculation ; Density matrix ; Dynamic structure factors
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The static structure factors of periodic systems have been deduced fromab initio Hartree-Fock calculations. Taking into account atomic thermal motions, dynamic structure factors at 298 K were then calculated by assuming that atomic displacements are independent and atomic orbitals follow nuclear movements. Three triperiodic systems have been studied: silicon, magnesium oxide and beryllium oxide.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01225115
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    Paper (German National Licenses)
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