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  • 1
    Electronic Resource
    Electronic Resource
    New general formulas for matrix elements of the free-particle Green's function over Cartesian Gaussians (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 49-59 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF01113857
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Clusters of hydrogen molecules: Ab initio SCF calculations corrected semiempirically for correlation energies (1979)
    Springer
    Theoretical chemistry accounts 53 (1979), S. 1-7 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen molecule clusters, correlation energy of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Stabilization energy of the (H2) n clusters (n = 2–8) was calculated as a sum of the SCF interaction energy and the semiempirical interaction correlation energy estimated according to Sinanoğlu and Pamuk. Optimum successive attachment of hydrogen molecules leads to the formation of a gas-phase “solvation” shell consisting of seven hydrogen molecules. Basis set effect has been found to be important with all clusters under study. The non-additivity effect was investigated with the (H2)4 cluster. Vertical ionization potentials of the clusters considered are predicted to be 0.4–0.6 eV lower than the ionization potential of the parent H2 molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547603
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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