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  • 1
    Electronic Resource
    Electronic Resource
    Orbital correlation effects: The independent pair-potential approximation with application to the ground state and first ionized state of boron hydride (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 17-32 
    Details
    ISSN: 1432-2234
    Keywords: Boron hydride ; Correlation energy ; Ionization potential ; Orbital correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new method is proposed for calculating correlation effects in atomic and molecular systems. The basis of the method is the formulation of a set of partial configuration expansions which yield directly variational orbital correlation corrections which are appropriately summed in order to obtain an estimate of the total correlation energy. This method is applied to the ground state of boron hydride and its cation at the equilibrium distance of BH. The results of the method are compared in detail with independent electron pair results and second order CI results. It is further shown that multiple substitutions are approximately accounted for in this method and the extent to which they are included is compared with other approximations. Finally, three methods of increasing accuracy, aimed at reducing the necessary computational effort, are given for determining the vertical ionization potential. The most economical method yields an IP of 9.70 eV or 0.03 eV less than the experimental IP. Completion of the basis is estimated to improve this value to 9.77 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553869
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Orbital correlation effects: The independent pair-potential approximation with application to the ground state and first ionized state of boron hydride (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 17-32 
    Details
    ISSN: 1432-2234
    Keywords: Boron hydride ; Correlation energy ; Ionization potential ; Orbital correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new method is proposed for calculating correlation effects in atomic and molecular systems. The basis of the method is the formulation of a set of partial configuration expansions which yield directly variational orbital correlation corrections which are appropriately summed in order to obtain an estimate of the total correlation energy. This method is applied to the ground state of boron hydride and its cation at the equilibrium distance of BH. The results of the method are compared in detail with independent electron pair results and second order CI results. It is further shown that multiple substitutions are approximately accounted for in this method and the extent to which they are included is compared with other approximations. Finally, three methods of increasing accuracy, aimed at reducing the necessary computational effort, are given for determining the vertical ionization potential. The most economical method yields an IP of 9.70 eV or 0.03 eV less than the experimental IP. Completion of the basis is estimated to improve this value to 9.77 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02394556
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Product of group-function expansions for correlated wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 187-193 
    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: A theorem is proved which demonstrates the relationship between a product of group functions describing the correlated motion of a particular group of electrons in an N-electron system and a wave function obtained from the exact wave function which describes the correlation of the same group of electrons. By considering such products of group functions as elements in a variational wave function, an expansion for correlated wave functions is suggested, which emphasizes the correlated motion of groups of electrons in the whole system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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