Theoretical Exploration of the Vibrational Structure and IVR of S0 Thiophosgene at High Excitation Energies

Abstract

In this work, we review our recent theoretical work on the vibrational level structure and vibrational mixing characteristics of very highly vibrationally excited S 0 thiophosgene (in the range of dissociation at ~20000 cm−1), using our recently developed vibrational variational calculation method and a recently derived refined and modified quartic potential energy surface. We also present and discuss some new results, especially concerning the statistical treatment of the computationally obtained data that complement and extend the previously obtained picture. We compare the results from our calculations to the available experimentally measured dataset (derived from SEP and LIF spectra) and draw conclusions about the character and extent of vibrational mixing in this highly interesting range of vibrational excitation energies.