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Journal of Structural Chemistry

2010 year, number 5

A NEW FORM OF THE ELECTRON-NUCLEAR HAMILTONIAN AND ENERGY MATRIX IN THE THEORY OF MOLECULAR STRUCTURE AND PROPERTIES

L. A. Gribov
Keywords: polyatomic molecule, separation of motions, average potential, additional constraints
Pages: 841-845

Abstract

A new form of the Hamiltonian is proposed, for which additional conditions are imposed from the very beginning specifying the localization of the nuclear motions in the region corresponding to the structural isomer. In the Hamiltonian for the electronic state problem, a potential is introduced to describe the action of the diffuse positive charge.