Calculation of the Vibrational-Rotational Energy Structure of Molecules with Tetrahedral Symmetry of the Type XY 4

Abstract

On the basis of the formalism of irreducible tensor operators in symmetrized form, a Hamiltonian has been constructed, an algorithm has been developed, and a software package has been created that allows the calculation of high-resolution spectra for various polyads of interacting vibrational states and also makes it possible to interpret the spectra and solve the inverse spectroscopic problem for molecules with tetrahedral symmetry.