The PQN-Code Program Based on Polynomials of Quantum Numbers for Calculating the Centers of Lines in Infrared Spectra of Polyatomic Molecules and Matrix Elements of a Dipole Moment
摘要
Abstract
The authors present a computer program based on a formalism of polynomials of quantum numbers [K. V. Kazakov, Quantum Theory of Anharmonic Effects in Molecules (Elsevier, Amsterdam, 2012)]. The program’s operating algorithm is described in detail. Results from calculating levels of ground and resonance energies, along with matrix elements of the dipole moment function for ozone isotopologues 16O3 and 18O3 and sulfur compounds SO2 and H2S, are presented as examples.