Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH + CO system at low temperature

Qingyong Meng; Jun Chen

doi:10.1063/1.5065657

Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH + CO system at low temperature

J Chem Phys. 2019 Jan 28;150(4):044307. doi: 10.1063/1.5065657.

Authors

Qingyong Meng¹, Jun Chen²

Affiliations

¹ Department of Applied Chemistry, Northwestern Polytechnical University, Youyi West Road 127, 710072 Xi'an, China.
² iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Siming South Road 422, 361005 Xiamen, China.

PMID: 30709288
DOI: 10.1063/1.5065657

Abstract

Based on the recently constructed neural-network potential energy surface [Chen et al., J. Chem. Phys. 138, 221104 (2013)], ring-polymer molecular dynamics (RPMD) calculations are performed to compute rate coefficients of the barrierless OH + CO system at T ≤ 500 K. To recover the barrierless feature, a Lindemann-Hinshelwood-type mechanism and hence a reduced rate coefficient are used to approximate the overall rate coefficient. An agreement between RPMD and experimental rate coefficients can be found. These RPMD results reproduce correctly the temperature-independence of the overall rate coefficient. Finally, potential sources of errors in the present RPMD calculations are discussed.