Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering

Authors

Qian Yao, University of New Mexico Albuquerque
Masato Morita, University of Nevada, Las VegasFollow
Changjian Xie, University of New Mexico, Albuquerque
Balakrishnan Naduvalath, University of Nevada, Las VegasFollow
Hua Guo, University of New Mexico, AlbuquerqueFollow

Document Type

Article

Publication Date

7-3-2019

Publication Title

Journal of Physical Chemistry A

Volume

123

Issue

30

First page number:

6578

Last page number:

6586

Abstract

A globally accurate full-dimensional potential energy surface (PES) for the inelastic scattering between H2 and HCl is developed on the basis of a large number of points calculated at the coupled-cluster singles, doubles, and perturbative triples level of theory. The machine-learned PES is trained with 42 417 ab initio points using the permutation invariant polynomial-neural network method, resulting in a root-mean-square fitting error of 5.6 cm–1. Both full- and reduced-dimensional quantum calculations for rotationally inelastic scattering are performed on this new PES and good agreement is obtained with previous quantum dynamical results on a reduced-dimensional model. Furthermore, strong resonances are identified at collision energies below 100 K, including cold conditions. This new PES provides a reliable platform for future studies of scattering dynamics with vibrationally excited collision partners in a wide range of collision energies extending to cold and ultracold conditions.

Disciplines

Physical Chemistry

Language

English

Repository Citation

Yao, Q., Morita, M., Xie, C., Naduvalath, B., Guo, H. (2019). Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering. Journal of Physical Chemistry A, 123(30), 6578-6586.
http://dx.doi.org/10.1021/acs.jpca.9b05958