Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
S Mukherjee, S Saha, S Ghosh, S Adhikari…�- The Journal of�…, 2024 - ACS Publications
The Journal of Physical Chemistry A, 2024•ACS Publications
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.
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.
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.
ACS Publications