By Masao Kotani (auth.), Kenichi Fukui, Bernard Pullman (eds.)
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Extra resources for Horizons of Quantum Chemistry: Proceedings of the Third International Congress of Quantum Chemistry Held at Kyoto, Japan, October 29 - November 3, 1979
Example text
The AMO's are obtained by coupling occupied MO's with virtual ones according to a coupling scheme /20,60, 61/. Let ~K and ~K denote such a pair - usually a bonding and an antibonding orbital. Then the AMO's are: (15 ) The AMO's are normalized and their overlap is
G. and Patterson, C. : 1976, Phys. Rev. A13, pp. 1067-1076. Ge1'fand, I. , and Graev, M. : 1967, Am. Math. Soc. Trans1. 64, pp. 116-216. : 1968, "Group Theory and the Many-Body Problem," Gordon and Breach, New York. Biedenharn, L. : 1963, J. Math. Phys. 4, pp. 436-445. : 1976, Theo. : Adv. Perspect. 2, pp. 131-290. : 1978, Int. J. Quantum Chem. S12, pp. 5-32. 1979, unpublished. Matsen, F. : 1978, Adv. in Quantum Chem. 2, pp. 223-250. Matsen, F. : 1964, Adv. in Quantum Chem. 1, pp. 59-114. Matsen, F.
Welch Foundation of Houston, Texas 37 K. Fukui and B. ), Horizons of Quantum Chemistry, 37-48. Copyright © 1980 by D. Reidel Publishing Company. F. A. MATSEN AND C. J. 2) where the subscript is an electron index. 4) where h (=