Analytic treatment of IR-spectroscopy data for double well potential

Publication date: Available online 31 May 2019Source: Computational and Theoretical ChemistryAuthor(s): A.E. SitnitskyAbstractA 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 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 (KH2PO4) along with their polarizability in agreement with available experimental data.Graphical abstract

Source: Computational and Theoretical Chemistry - June 1, 2019 Category: Chemistry Source Type: research