Anharmonic oscillator model of overtone spectra for D3h symmetry molecules

Abstract

AbstractThe bond stretching vibrations of XF5 molecules with D3h symmetry are treated computationally on the Morse oscillator model in which the bond oscillators are coupled harmonically. Each calculation involves four parameters for two types of Morse potential and three parameters for the kinetic‐energy, potential coupling terms. The eigenvalue formula for overtone and combination states up to three are presented and can be used to predict all the vibrational energy levels from local mode molecules through normal mode molecules. For PF5, AsF5 and VF5, the coupled Morse oscillator model gives a prediction in good agreement with the experimental data.