Das, A. ; Mukhopadhyay, D. ; Adhikari, S. ; Baer, M. (2011) Diabatization of the reactive F + H2 system employing rigorous Berry phases The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 65 (3). pp. 373-381. ISSN 1434-6060
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Official URL: http://doi.org/10.1140/epjd/e2011-20297-6
Related URL: http://dx.doi.org/10.1140/epjd/e2011-20297-6
Abstract
In this article are presented the first ever derived single-valued diabatic potentials for the reactive H2 + F system based on a rigorous study of the conical intersection (ci) and Born-Oppenheimer non-adiabatic coupling terms (BO NACTs). This study revealed the existence of a Jahn-Teller (1, 2) ci located at a point on the collinear axis and a Renner-Teller (2, 3) ci along this axis. The diabatic potentials were calculated employing the rigorous adiabatic-to-diabatic transformation (ADT) angles (also known as mixing angles) which possess integer Berry phases along any closed contour at the region of interest in configuration space. The ADT angles were calculated employing BO NACTs and line integrals.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer-Verlag. |
| ID Code: | 136230 |
| Deposited On: | 20 May 2025 06:07 |
| Last Modified: | 20 May 2025 06:07 |
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