Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions

TL;DR

This paper extends quasi-classical trajectory methods to a two-state potential energy surface with nonadiabatic coupling, accurately modeling various reaction pathways and species formation in D+ + H2 collisions.

Contribution

It introduces a novel approach incorporating nonadiabatic couplings as friction in quasi-classical trajectories for two-state systems.

Findings

Accurately models charge transfer and reactive processes.

Predicts formation of DH2+ species.

Accounts for nonreactive and reactive pathways.

Abstract

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.