Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866914881345683456 |
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| author | Mukherjee, Soumya Saha, Swagato Ghosh, Sandip Adhikari, Satrajit Sathyamurthy, Narayanasami Baer, Michael |
| author_facet | Mukherjee, Soumya Saha, Swagato Ghosh, Sandip Adhikari, Satrajit Sathyamurthy, Narayanasami Baer, Michael |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_15635 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions Mukherjee, Soumya Saha, Swagato Ghosh, Sandip Adhikari, Satrajit Sathyamurthy, Narayanasami Baer, Michael Chemical Physics Quantum Physics 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. |
| title | Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2407.15635 |