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Title of Journal: J Chem Sci

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Abbravation: Journal of Chemical Sciences

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Springer-Verlag

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DOI

10.1001/jama.285.8.1059

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0973-7103

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Reactive chemical dynamics through conical interse

Authors: S Ghosal B Jayachander Rao S Mahapatra
Publish Date: 2008/01/12
Volume: 119, Issue: 5, Pages: 401-407
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Abstract

Reaction dynamics of prototypical D + H2 and Cl 2P + H2 chemical reactions occurring through the conical intersections of the respective coupled multisheeted potential energy surfaces is examined here In addition to the electronic coupling nonadiabatic effects due to relativistic spinorbit coupling are also considered for the latter reaction A timedependent wave packet propagation approach is undertaken and the quantum dynamical observables viz energy resolved reaction probabilities integral reaction crosssections and thermal rate constants are reported

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