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  • Atoms-in-molecules theory, non-Hermitian formulation of ∼  (1)
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    Electronic Resource
    Electronic Resource
    Atoms-in-molecules theory: Non-Hermitian formulation (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 241-246 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen molecule ; Atoms-in-molecules theory, non-Hermitian formulation of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Non-Hermitian formulations of the ICC (Intraatomic Correlation Correction) method as well as the SAIM (Scaled Atoms-in-Molecules) theory are applied to the ground state of the hydrogen molecule. It is found that the approximation of Hermitizing the energy matrix depresses the expectation value of the energy. In the SAIM treatment, this depression is particularly large; the non-Hermitian results are in quite good agreement with experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00572930
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