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Molecular Orbital Perturbation Theory. I. A Perturbation Method Based on Self-Consistent Orbitals
J. A. Pople
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 233, No. 1193 (Dec. 20, 1955), pp. 233-241
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/99881
Page Count: 9
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This paper develops a method of investigating changes in the electronic structure of a molecule caused by a perturbation such as a substituent or the field of another particle. The method is based on a Hamiltonian including electron interaction. The total wave function for the perturbed molecule is written as a linear combination of approximate self-consistent molecular orbital functions for the ground and excited states of the unperturbed system. First- and second-order expressions for changes in energy and charge distribution are given which are generalizations of results previously obtained using an independent-electron model.
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences © 1955 Royal Society