Stoecklin, T.Cabrera-González, L.D.Denis-Alpizar, O.Páez-Hernández, D.2021-05-142021-05-142021-04Journal of Chemical Physics, Volume 154, Issue 14, 14 April 2021, Article number 14430700219606http://repositorio.unab.cl/xmlui/handle/ria/18856Indexación ScopusWe 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).enPotential Energy SurfacesChinese Continental Scientific Drilling ProjectRotational StatesArtículo10.1063/5.0047718