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Title: Communication: State-to-state dynamics of the Cl + H{sub 2}O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H{sub 2}O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H{sub 2}O → H{sub 2} + OH reaction. The strong enhancement of reactivity by the H{sub 2}O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.
Authors:
;  [1] ;  [2]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
  2. Center for Theoretical and Computational Chemistry, and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)
Publication Date:
OSTI Identifier:
22489542
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CONTROL; EXCITATION; HYDROCHLORIC ACID; HYDROGEN; QUANTUM STATES; REACTIVITY; WATER; WAVE PACKETS