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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical Investigation of Second-Order Nonlinear Optical Properties of Substituted Benzothiazole Derivatives (2000)
    Springer
    Theoretical and experimental chemistry 36 (2000), S. 303-311 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract On the basis of the ZINDO program, we have designed a program to calculate the nonlinear second-order polarizabilities βijk, β0, and βμ according to the SOS expression. The second-order nonlinear optical properties of a series of benzothiazole derivatives including 2-(p-donor-β-styryl)-6-nitrobenzothiazole, 2-(p-donor-phenyl)-azo-6-nitrobenzothiazole, and 2-(p-nitro-β-styryl)-6-donor-benzothiazole derivatives were studied. The calculated results show that when the benzothiazole rings are connected to the nitro group (acceptor), the β values are relatively larger. This does not agree with the theory of auxiliary donor–acceptor effects. The 2-(p-donor-β-styryl)-6-nitrobenzothiazole derivatives exhibit more nonlinearity than 2-(p-donor-phenyl)-azo-6-nitrobenzothiazole derivatives. The 2-(p-donor-β-styryl)-6-nitrobenzothiazole derivatives are good candidates as chromophores due to their high nonlinearities and good thermal stability.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1005219826227
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  • 2
    Electronic Resource
    Electronic Resource
    Applications of n-electron wave functions built up with two kinds of geminals (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 301-309 
    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 ground states of atoms and molecules Li-, Be, LiH, LiH2-, and Li2 have been calculated using the n-electron wave functions built up with two kinds of geminals. As a comparison, the above systems have been calculated with the Hartree-Fock self-consistent field and the multi-configuration self-consistent field method as well. The results show that the wave functions in this work are capable of describing the electron correlations, and both kinds of geminals can be taken as a starting point in building up n-electron ground states.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430211
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  • 3
    Electronic Resource
    Electronic Resource
    The properties of n-electron wave functions built up with two kinds of geminals (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 339-347 
    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 properties of the n-electron wave functions with symplectic symmetries have been discussed. These functions are built up with two kinds of geminals. The well-known antisymmetrized geminal power (AGP) function is only a special case of them. The first- and second-order reduced density matrices and the natural expansions of these functions have been given, and the uniform expressions for system energies in the states corresponding to these functions have been deduced. It has been shown that the special case is probably another consistent ground state for the particle-hole propegator or random-phase approximation (RPA) besides the AGP function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420207
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    Paper (German National Licenses)
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