Nonadiabatic dissociation dynamics of Cl⋯HD van der Waals complex initiated by electron detachment of Cl–HD

Ghosal, Subhas ; Mahapatra, Susanta (2007) Nonadiabatic dissociation dynamics of Cl⋯HD van der Waals complex initiated by electron detachment of Cl–HD Journal of Photochemistry and Photobiology A: Chemistry, 190 (2-3). pp. 161-168. ISSN 1010-6030

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.jphotochem.2007.03.001

Abstract

Nuclear dynamics following the electron detachment of the Cl–HD anion is investigated by a time-dependent wave packet propagation approach. Photodetachment of Cl–HD promotes it to the van der Waals well region of the reactive Cl⋯HD potential energy surface. The latter is a manifold of three electronic states coupled by the electronic and (relativistic) spin-orbit coupling. Among the three surfaces, the electronic ground one is of 2Σ1/2 type and yields products in their electronic ground state. The remaining two, 2Π3/2 and 2Π1/2, on the other hand, yield products in their excited electronic states. However, these two can yield products in their electronic ground state via nonadiabatic transitions to the 2Σ1/2 state. The channel specific, HCl+D or DCl+H or Cl+HD, dissociation probabilities on this latter state are calculated both in the uncoupled and coupled surface situations. Separate initial transitions (via, photodetachment) to the 2Σ1/2, 2Π3/2 and 2Π1/2 adiabatic electronic states of Cl⋯HD are considered in order to elucidate the nonadiabatic coupling effects on this important class of chemical reactions initiated by an electron detachment.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Nonadiabatic Photodissociation Dynamics; Van der Waals Complex; Cl–HD; Cl⋯HD
ID Code:98679
Deposited On:24 Dec 2014 10:29
Last Modified:24 Dec 2014 10:29

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