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physics.chem-ph2024
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 +3
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 carr…
physics.chem-ph2023★ 1 cited
Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study
Michael Baer, Soumya Mukherjee, Satyam Ravi +2
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 eq…