Das, Anita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit ; Baer, Michael (2011) Derivation of diabatic potentials for F+H2 employing non-adiabatic coupling terms Chemical Physics Letters, 517 (1-3). pp. 92-97. ISSN 0009-2614
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Official URL: http://doi.org/10.1016/j.cplett.2011.09.072
Related URL: http://dx.doi.org/10.1016/j.cplett.2011.09.072
Abstract
We present a study of the non-adiabatic coupling terms (NACTs) and the corresponding diabatic potentials for the reactive H2 + F system in the entrance channel. The study reveals two conical intersections (ci): (I) A Jahn–Teller (1, 2) ci, located at a point on the collinear HHF axis close to the minimum energy path; (II) A Renner–Teller line of (2, 3) cis, along the collinear HHF axis. To form the diabatic potentials we consider only the two lower adiabatic potentials and the quantized Born–Oppenheimer mixing angles that guarantee single-valued diabatic potentials.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 136231 |
| Deposited On: | 20 May 2025 06:07 |
| Last Modified: | 20 May 2025 06:07 |
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