Ghosal, S. ; Rao, Jayachander B. ; Mahapatra, S. (2007) Reactive chemical dynamics through conical intersections Journal of Chemical Sciences, 119 (5). pp. 401-407. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2007/401.pdf
Related URL: http://dx.doi.org/10.1007/s12039-007-0052-2
Abstract
Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of the respective coupled multi-sheeted potential energy surfaces is examined here. In addition to the electronic coupling, nonadiabatic effects due to relativistic spin-orbit coupling are also considered for the latter reaction. A time-dependent wave packet propagation approach is undertaken and the quantum dynamical observables viz., energy resolved reaction probabilities, integral reaction cross-sections and thermal rate constants are reported.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Time-dependent Quantum Wave Packet Dynamics; Conical Intersections; Nonadiabatic Coupling; Spin-orbit Coupling |
| ID Code: | 98677 |
| Deposited On: | 23 Dec 2014 11:11 |
| Last Modified: | 19 May 2016 10:37 |
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