Analytic treatment of IR-spectroscopy data for double well potential

Abstract

A theoretical scheme for the analysis of experimental data on IR spectroscopy for a quantum particle in a double well potential (DWP) is suggested. The analysis is based on the trigonometric DWP for which the exact analytic solution of the Schrödinger equation is available. The corresponding energy levels along with their wave functions are expressed via special functions implemented in {\sl {Mathematica}} (spheroidal function and its spectrum of eigenvalues). As a result trigonometric DWP makes the calculation of the energy levels an extremely easy procedure. It contains three parameters allowing one to model the most important characteristics of DWP (barrier height and the distance between the minima of the potential) along with the required asymmetry. Our approach provides an accurate calculation of the energy spectrum for hydrogen bonds in chromous acid (CrOOH) and potassium dihydrogen phosphate ($\mathrm{K}{\mathrm{H}}_2\mathrm{P}{\mathrm{O}}_4$) along with their polarizability in agreement with available experimental data.

12 pages, 5 figures, accepted for publication in Computational and Theoretical Chemistry

References in corpus (2)

• The double well potential in quantum mechanics: a simple, numerically exact formulation
• Analytic description of inversion vibrational mode for ammonia molecule

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