Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study
Chemical Physics
2023-04-28 v1 Quantum Physics
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+.
Keywords
Cite
@article{arxiv.2304.13730,
title = {Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study},
author = {Michael Baer and Soumya Mukherjee and Satyam Ravi and Satrajit Adhikari and Narayanasami Sathyamurthy},
journal= {arXiv preprint arXiv:2304.13730},
year = {2023}
}
Comments
16 pages, 2 figures