期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0047718
关键词
-
资金
- ECOS-SUD-CONICYT (Programa de Cooperacion Cientifica ECOS-CONICYT) [C17E06, ECOS170039]
In this study, a close coupling approach was used to investigate the bending relaxation of H2O induced by collision with He, taking into account the bending-rotation coupling within the rigid-bender method and using a 4D potential energy surface. The results indicate that the bending-rotation coupling is highly efficient in increasing bending relaxation as the rotational excitation of H2O increases.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据