Horizons of Quantum Chemistry: Proceedings of the Third by Masao Kotani (auth.), Kenichi Fukui, Bernard Pullman (eds.)

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

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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 = cos28 K = AK' One constructs then a single determinant with AMO's, instead of a single determinant with doubly filled molecular orbitals ~K' This wave function should be projected in order to recover the proper spin and spatial symmetry desired, though this may not be necessary in large systems /20/. This is a wave function of the DODS type, and a special case of the unrestricted Hartree-Fock method (UHF).

ACKNOWLEDGEMENTS I wish to thank the organizers for their generous invitation, the Swedish Natural Science Research Council for support and Dr. Brian Weiner for fruitful and pleasant collaboration. REFERENCES 1. Y. ~hrn, in The New WorZd of Quantum Chemistry, Proceedings from the 2nd International Congress of Quantum Chemistry (B. Pullman and R. , D. Reidel, Boston, 1976) pp. 57. 2. J. Linderberg and Y. ~hrn, Propagators in Quantum Chemistry (Academic Press, London, 1973) 3. P. 4. J. Oddershede, Advances in Quantum Chern.

Hoffmann, J. Am. Chern. Soc. C. H. Abrahamson, J. Am. Chern. Soc. 87, 2045 (1965). 73. B. C. Hang, Chern. Phys. Letters 74. R. Davidson, Reduced Density Matpices in Quantum Chemistpy (Academic Press, New York, 1976). 75. K. R. , Plenum Press, New York, 1976) pp. 505. 76. An interesting series of papers relating chemical reactivity with HF instabilities and broken symmetry solutions: H. Fukutome and coworkers, Prog. Theoret. Phys. 2Q, 1433 (1973);~, 1580 (1915);54, 1599 (1975)--. 77. O. L6wdin, Rev.

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