Regular Article - Molecular Physics and Chemical Physics
The dynamic studies of the reaction using time-dependent wave packet method
Weifang University of Science and Technology, 262700, Shouguang, China
2 Key Laboratory of Magnetic Molecules and Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China
Accepted: 16 February 2021
Published online: 2 March 2021
Based on Yuan’s potential energy surface (PES) (Sci. Rep. 5, 14594 (2015)), the reaction are studied using time-dependent quantum method in the collision energy range 0.001-1.0 eV. The dynamic results of the reaction, such as reaction probability, integral cross sections (ICSs), differential cross sections (DCSs) and rate constant, are calculated at state-to-state level of theory. ICSs and thermal rate constants are compared with available experimental data. The results indicated that present values are in general good agreement with the experimental data. The DCSs of the two channels are forward–backward symmetric in the collision energy range investigated. This implies that complex-forming reaction mechanism plays a dominant role in the reaction and the statistical model is suitable for the reaction. The rate constants of these two channels are not sensitive to the temperature.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021