Hamiltonian for arbitrary energy states of molecules

Abstract

A way how a general rovibronic Hamiltonian for a polyatomic molecule can be obtained using generalized coordinates and introducing a “well” for the potential function of nuclear oscillations has been shown. Eigenfunctions for individual types of motion have a very simple form, which makes it possible to analyze both low-and high-energy states of molecules without changing the solution algorithm and to form an energy matrix without changing the basis set.