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arXiv · 2304.13730

Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study

Michael Baer·Soumya Mukherjee·Satyam Ravi·Satrajit Adhikari·Narayanasami Sathyamurthy
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Abstract

By going beyond the Born-Oppenheimer approximation and treating the non-adiabatic coupling terms (NACTs) as equivalent to a frictional force in a molecular system, the classical equations of motion are solved for a test case of H3+. Using an ab initio potential energy surface for the ground electronic state and its NACTs with the first excited state of H3+, it is shown that (D+, H2) collisions are slowed enough to result in trapping and formation of a stable DH2+.

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Michael Baer, Soumya Mukherjee, Satyam Ravi, Satrajit Adhikari, Narayanasami Sathyamurthy. 2023-04-22. Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study. https://arxiv.org/abs/2304.13730

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