Calculation of vibrational energy levels of symmetric molecules from potential energy surface
A.V. Nikitin
V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, 1, Academician Zuev square, Tomsk, 634021, Russia
Keywords: vibrational energy levels, potential energy surface, operator of kinetic energy, infrared spectra, variational methods
Abstract
The algorithm of energy level calculation for symmetric 4–6 atomic molecules was considered. The question of choice of coordinates, of the form of potential energy surface, and methods of solutions of Schrödinger equation were considered. The kinetic energy operator for molecules of AB4 type in internal mass-independent coordinates was built.
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