Mukherjee, Soumya ; Saha, Swagato ; Ghosh, Sandip ; Adhikari, Satrajit ; Sathyamurthy, Narayanasami ; Baer, Michael (2024) Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions The Journal of Physical Chemistry A, 128 (36). pp. 7691-7702. ISSN 1089-5639
Full text not available from this repository.
Official URL: http://doi.org/10.1021/acs.jpca.4c03237
Related URL: http://dx.doi.org/10.1021/acs.jpca.4c03237
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 135930 |
| Deposited On: | 23 Apr 2025 12:45 |
| Last Modified: | 23 Apr 2025 12:45 |
Repository Staff Only: item control page
