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Spin-Free quantum chemistry. XX. The alternancy quantum number

✍ Scribed by F. A. Matsen; T. L. Welsher

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
642 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The assignment of the alternancy quantum number to the N‐electron states of neutral alternant hydrocarbons is discussed within the spin‐free unitary group formulation. Alternancy is defined with respect to both molecular graphs and molecular orbital eigenvalues. The properties of the molecular orbitals of alternant hydrocarbons result from requiring the assignments in terms of atomic orbital and molecular orbital Gel'fand states to be consistent. State correlation arguments are used to remove the arbitrary phase factor present in previous treatments.

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