An approximation of the two-center coulomb integrals in the semiempirical LCAO-MO methods

It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.

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Bibliographic Details
Published in:Chemical physics letters 1969-09, Vol.4 (1), p.9-10
Main Authors: Tyutyulkov, N., Gochev, A., Fratev, F.
Format: Article
Language:English
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Summary:It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(69)85019-0