Overtone frequencies and intensities of bent XY molecules in the vibron model

Abstract

Calculations of overtone frequencies of five bent XY2 molecules, H2O16, H2O18, D2O16, H2S32, and S32O216, with average rms deviations of 1–5 cm−1 are reported. The calculations are performed within the framework of the vibron model and sets of algebraic force field constants are presented. The corresponding wavefunctions are used to calculate intensities in the H2O16 molecule. The calculated intensities are compared with recent measurements of the ATMOS collaboration.