ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120604