Reactive chemical dynamics through conical intersections

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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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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