ON THE NUMERICAL SOLUTION OF THE ELECTRON-NUCLEAR PROBLEM FOR MOLECULES WITH THE USE OF AN INTEGRAL OPERATOR OF THE ELECTRON-NUCLEUS INTERACTION
L. A. Gribov, B. K. Novosadov
V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow
l_gribov@mail.ru
Keywords: Schrodinger equation, Hamiltonian of the molecule, quantum chemistry, numerical solution
Abstract
The numerical solution algorithm of the Schrödinger equation proposed in [1-5] is described, in which the electron-nucleus interaction operator has an integral representation over the nuclear distribution, and the equation itself is written in separable variables of electrons and nuclei.
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