Gupta, Ankur Kumar ; Dhindhwal, Vikash ; Baer, Michael ; Sathyamurthy, Narayanasami ; Ravi, Satyam ; Mukherjee, Soumya ; Mukherjee, Bijit ; Adhikari, Satrajit (2020) Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+ Molecular Physics, 118 (12). e1683243. ISSN 0026-8976
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Official URL: http://doi.org/10.1080/00268976.2019.1683243
Related URL: http://dx.doi.org/10.1080/00268976.2019.1683243
Abstract
By computing the non-adiabatic coupling terms and the adiabatic-to-diabatic transformation angle along closed contours in nuclear configuration space using the CASSCF method and the aug-cc-pVTZ basis set for the lowest three electronic states of HeH2+, we explore the conical intersection between states in near collinear and noncollinear geometries, particularly in the C2v geometry.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Taylor and Francis Ltd. |
| Keywords: | Nonadiabatic Coupling; Conical Intersection; HeH2+ |
| ID Code: | 135990 |
| Deposited On: | 20 May 2025 05:38 |
| Last Modified: | 20 May 2025 05:38 |
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