Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+
| dc.contributor.author | Gupta, A.K. | |
| dc.contributor.author | Dhindhwal, V. | |
| dc.contributor.author | Sathyamurthy, N. | |
| dc.date.accessioned | 2020-12-24T05:13:31Z | |
| dc.date.available | 2020-12-24T05:13:31Z | |
| dc.date.issued | 2020 | |
| dc.description | Only IISERM authors are available in the record. | |
| dc.description.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 C 2v geometry. | en_US |
| dc.identifier.citation | Molecular Physics, 118(12) | en_US |
| dc.identifier.other | https://doi.org/10.1080/00268976.2019.1683243 | |
| dc.identifier.uri | https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1683243 | |
| dc.identifier.uri | http://hdl.handle.net/123456789/3334 | |
| dc.language.iso | en | en_US |
| dc.publisher | Taylor and Francis | en_US |
| dc.subject | Nonadiabatic coupling | en_US |
| dc.subject | conical intersection; HeH2 + | en_US |
| dc.title | Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+ | en_US |
| dc.type | Article | en_US |