Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D<sup>+</sup> + H<sub>2</sub> Collisions
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<sup>+</sup> + H<sub>2</sub> 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 DH<sub>2</sub><sup>+</sup> species as well.
Authors
- S. Mukherjee
- Satrajit Adhikari (ORCID: https://orcid.org/0000-0002-2462-4892)
- Sandip Ghosh (ORCID: https://orcid.org/0000-0002-1516-5663)
- Swagato Saha (ORCID: https://orcid.org/0009-0001-8786-6645)
- N. Sathyamurthy (ORCID: https://orcid.org/0000-0002-6402-2765)
- Michael Baer (ORCID: https://orcid.org/0000-0002-4899-0029)
Institutions
- Indian Institute of Science Education and Research Kolkata (IN)
- Indian Institute of Science Education and Research Mohali (IN)
- Indian Association for the Cultivation of Science (IN)
- Hebrew University of Jerusalem (IL)
- Maulana Azad National Institute of Technology (IN)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2024-08-22
- DOI
- https://doi.org/10.1021/acs.jpca.4c03237
- Citations
- 3
- Primary Topic
- Spectroscopy and Quantum Chemical Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.01
Funders
- Indian National Science Academy
- Science and Engineering Research Board