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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 93 (1996), S. 49-59 
    ISSN: 1432-2234
    Keywords: Green's function ; Matrix elements ; Cartesian Gaussian functions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary In this paper, we present new general analytical formulas for matrix elements of the free-particle Green's function over arbitrary Cartesian Gaussians and explicit formulas for Green's function matrix elements overs, p, d andf Gaussians. One-center matrix elements were obtained by direct integration and two-center matrix elements by differentiation of the integral formula fors Gaussians with respect to the position vectors ofp, d, andf Gaussians. We also present a representative set of numerical values of the matrix elements.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 485-488 
    ISSN: 0894-3230
    Keywords: group polarization effects ; polarizability countants ; ab initio ; Sadlej's basis set ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: An improved model is presented for ab initio calculations of the polarizability constants σα using Sadlej's basis set. A new set of constants was calculated for common groups and these were compared with previous 3-21G and 3-21G* calculations and with some experimental equilibrium constants in the gas phase. For the time being, the calculations seem to be the most general approach for obtaining these constants whereas the experimental possibilities are limited in scope. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0170-2041
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Two Step Redox Systems, XXVII1).  -  Vinylogous Bipyridyls and Biquinolyls; Syntheses and UV/VIS-SpectraProfessor M. Seefelder mit den besten Wünschen zum 60. Geburtstag.The vinylogous 2,2′-, 2,4′-and 4,4′-bipyridyls 1(n=2,3), 2(n = 2) and 3(n = 2,3) together with the corresponding 2,2′-, 2,4′- and 4,4′-biquinolyls 4(n = 2,3), 5(n = 2) and 6(n = 2,3) are synthesized, partly by different routes. Their UV/VIS spectra are described.
    Notes: Die  -  teilweise auf verschiedenen Wegen durchgeführten  -  Synthesen der vinylogen 2,2′-, 2,4′- und 4,4′-Bipyridyle 1(n = 2,3), 2(n = 2) und 3(n = 2,3) sowie der entsprechenden vinylogen 2,2′-, 2,4′- und 4,4′-Bichinolyle 4(n = 2,3), 5(n = 2) und 6(n = 2,3) werden beschrieben. Ihre UV/VIS-Spektren werden mitgeteilt.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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