Baer, Michael ; Mukherjee, Soumya ; Ravi, Satyam ; Adhikari, Satrajit ; Sathyamurthy, Narayanasami (2024) The quantum mechanical non-adiabatic coupling term as friction in the formation of DH2+ Advances in Quantum Chemistry, 89 . pp. 291-304. ISSN 0065-3276
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Official URL: http://doi.org/10.1016/bs.aiq.2023.07.003
Related URL: http://dx.doi.org/10.1016/bs.aiq.2023.07.003
Abstract
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 equations of motion are solved for a test case of (DH2)+. Using an ab initio potential energy surface for the ground electronic state and its NACTs with the first excited state of (DH2)+, it is shown that (D+, H2) collisions are slowed enough to result in trapping and formation of a stable DH2+.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 135936 |
| Deposited On: | 19 May 2025 07:33 |
| Last Modified: | 19 May 2025 07:33 |
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