Large scale vibrational calculations on IVR in S0 thiophosgene

Abstract

In this work, using a recently derived refined potential energy surface for [Formula: see text] thiophosgene, we perform large scale vibrational calculations to explore the IVR characteristics and vibrational mixing at very high vibrational excitation energies, ranging up to the dissociation limit (at [Formula: see text]20,000[Formula: see text]cm[Formula: see text]). The results from our calculations have been compared to the conclusions based on the available experimentally measured dataset (obtained from SEP and LIF spectra) as well as to the conclusions from the analyses by other authors using local coupling models.