Reactive chemical dynamics through conical intersections

dc.contributor.author	Ghosal, S.
dc.contributor.author	Rao, B. Ayachander
dc.contributor.author	Mahapatra, S.
dc.date.accessioned	2022-03-27T00:15:48Z
dc.date.available	2022-03-27T00:15:48Z
dc.date.issued	2007-09-01
dc.description.abstract	Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of die 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. © Indian Academy of Sciences.
dc.identifier.citation	Journal of Chemical Sciences. v.119(5)
dc.identifier.issn	02534134
dc.identifier.uri	10.1007/s12039-007-0052-2
dc.identifier.uri	http://link.springer.com/10.1007/s12039-007-0052-2
dc.identifier.uri	https://dspace.uohyd.ac.in/handle/1/2982
dc.subject	Conical intersections
dc.subject	Nonadiabatic coupling
dc.subject	Spin-orbit coupling
dc.subject	Time-dependent quantum wave packet dynamics
dc.title	Reactive chemical dynamics through conical intersections
dc.type	Journal. Conference Paper
dspace.entity.type

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