✦ LIBER ✦

A generalized formula for the energies of alternant molecular orbitals. I. Homonuclear molecules

✍ Scribed by N. N. Tyutyulkov

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 260 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090410

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✦ Synopsis

Abstract

Using the method of alternant molecular orbitals (AMO) it is shown that the energies of AMO's (E~k~), for any alternant homonuclear molecule having a singlet ground state, are connected with the energies of the MO's (e~k~) obtained by the conventional Hartree–Fock (HF) method by the formula \documentclass{article}\pagestyle{empty}\begin{document}$ E_{k\alpha (\beta )} = \pm \sqrt {\Delta ^2 + e_k ^2 } $\end{document}, where Δ is the correlation correction. The formula is applicable in the semiempirical LCAO form used in the Pariser–Parr–Pople theory, by Hubbard's approximation of γ integrals.

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