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  • 1
    Electronic Resource
    Electronic Resource
    Diatomic interaction energies in the topological theory of atoms in molecules (1997)
    Springer
    Theoretical chemistry accounts 95 (1997), S. 1-12 
    Details
    ISSN: 1432-2234
    Keywords: Electron density ; Binding energy ; Interaction energy ; Topological theory ; Charge density
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A partitioning of theab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function $$\tilde L$$ (2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02329238
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  • 2
    Electronic Resource
    Electronic Resource
    Diatomic interaction energies in the topological theory of atoms in molecules (1997)
    Springer
    Theoretica chimica acta 95 (1997), S. 1-12 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Electron density ; Binding energy ; Interaction energy ; Topological theory ; Charge density
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L˜(2, 1; 1, 2)=γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree–Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050179
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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