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Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2 + |
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| Authors: | Ankur Kumar Gupta Vikash Dhindhwal Michael Baer Satyam Ravi Soumya Mukherjee |
| Affiliation: | 1. Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Manauli, India;2. Department of Chemistry, Indiana University Bloomington, United States;3. Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Manauli, India;4. The Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, Israel;5. School of Chemical Sciences, Indian Association for the Cultivation of Science, Jadavpur, India |
| 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. |
| Keywords: | Nonadiabatic coupling conical intersection HeH2 + |