Abstract
The problem of molecular electronic–nuclear bound states in an internal natural coordinate system was formulated taking into consideration electron localization near moving nuclei. A new form of electron molecular orbitals forming a full basis set was proposed. The conditions for separating variables for electrons and nuclei were formulated. The Hartree–Fock (HF) approximation was examined. It was shown that effects related to a transition to the nonadiabatic approximation were taken into account from the very beginning for the new formulation of the problem. The procedure for calculating one-electron multi-center integrals was excluded.
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