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

Paper ID Volume ID Publish Year Pages File Format Full-Text
28083 44059 2007 8 PDF Available
Title
Nonadiabatic dissociation dynamics of Cl⋯HD van der Waals complex initiated by electron detachment of Cl−–HD
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.

Keywords
Nonadiabatic photodissociation dynamics; Van der Waals complex; Cl−–HD; Cl⋯HD
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Nonadiabatic dissociation dynamics of Cl⋯HD van der Waals complex initiated by electron detachment of Cl−–HD
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 190, Issues 2–3, 15 August 2007, Pages 161–168
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
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Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
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