Rovibrational levels and wavefunctions of Cl-H2O

In this paper, we report vibrational levels computed for Cl-H2O and compare with experimental observations and previous approximate calculations. In addition, we present rovibrational levels. The calculations are done using a symmetry adapted Lanczos algorithm and a product basis set and include all six vibrational coordinates. The basis functions have amplitude in both wells and enable us to determine tunnelling splittings. We use the potential energy surface of Rheinecker and Bowman [J. Chem. Phys. 125, 133206 (2006)]. Rovibrational levels are assigned vibrational labels using vibrational parent analysis. Our results reveal the effect of previous approximations, but are in fairly good agreement with prior calculations and experiments. (C) 2014 AIP Publishing LLC.