Spin‐Free quantum chemistry. XX. The alternancy quantum number | Zendy

Matsen F. A. | Zendy; Welsher T. L. | Zendy

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

Author(s) -

Matsen F. A.,

Welsher T. L.

Publication year - 1977

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560120604

Subject(s) - molecular orbital , quantum number , atomic orbital , non bonding orbital , quantum chemistry , chemistry , molecular orbital theory , quantum mechanics , spin (aerodynamics) , unitary state , eigenvalues and eigenvectors , azimuthal quantum number , principal quantum number , quantum , physics , molecular physics , computational chemistry , electron , molecule , quantum dissipation , angular momentum coupling , total angular momentum quantum number , thermodynamics , angular momentum , supramolecular chemistry , political science , law

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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