期刊论文

Song, Hongwei;Li, Yong

英文

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

1463-9076

2018

20

41

26315-26324

10.1039/c8cp05276j

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21603266, 21773297]

本校为通讯机构

The dynamics and kinetics of the prototypical hydrogen abstraction reaction OH + H 2 S → H 2 O + SH were studied using the quasi-classical trajectory approach on a new accurate ab initio potential energy surface (PES) for the ground electronic state. The PES was developed by fitting 82680 ab initio points at the level of UCCSD(T)-F12a/aug-cc-pVTZ using the fundamental invariant-neural network method. On one hand, excitation of either the symmetric stretching mode or the asymmetric stretching mode of the reactant H 2 S almost equivalently enhan...