Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy surface including nonadiabatic coupling terms as friction terms for D+ + H2 collisions. It is shown that the resulting dynamics correctly accounts for nonreactive charge transfer, reactive non charge transfer and reactive charge transfer processes. In addition, it leads to the formation of triatomic DH2+ species as well.
@article{arxiv.2407.15635,
title = {Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions},
author = {Soumya Mukherjee and Swagato Saha and Sandip Ghosh and Satrajit Adhikari and Narayanasami Sathyamurthy and Michael Baer},
journal= {arXiv preprint arXiv:2407.15635},
year = {2024}
}