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arXiv · 2407.15635

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

Soumya Mukherjee·Swagato Saha·Sandip Ghosh·Satrajit Adhikari·Narayanasami Sathyamurthy·Michael Baer
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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.

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Soumya Mukherjee, Swagato Saha, Sandip Ghosh, Satrajit Adhikari, Narayanasami Sathyamurthy, Michael Baer. 2024-07-22. Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions. https://arxiv.org/abs/2407.15635

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