A close coupling study of the bending relaxation of H2O by collision with He

Abstract

We present a close coupling study of the bending relaxation of H2O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H2O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H2O increases. © 2021 Author(s).