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Title: Quantum dynamics study of H{sub 2}+CN {r_arrow} HCN+H reaction in full dimensions

Time-dependent (TD) quantum dynamics calculation for the title reaction has been carried out in full mathematical (six) dimensions on a new potential energy surface (denoted TSH3). Our numerical calculation shows that as far as total reaction probabilities and cross sections are concerned, the CN vibration behaves like a spectator bond when both reagents are at ground vibrational state. The vibrational excitation of CN slightly {ital decreases} the reaction probability and cross section while vibrational excitation of H{sub 2} considerably enhances the reaction probability and cross section. The reaction probability is enhanced by excitations of H{sub 2} rotation and more so of CN rotation. Overall, the reaction proceeds by a direct abstraction path without contribution from the insertion process. Comparison of our calculated rate constant with experimental measurements indicates that the effective barrier of the TSH3 PES for the title reaction is perhaps too high by about 0.3 kcal/mol. {copyright} {ital 1998 American Institute of Physics.}
Authors:
;  [1] ; ; ; ;  [2] ;  [3]
  1. Department of Chemistry, New York University, New York, New York 10003 (United States)
  2. Department of Physics, Shandong University, Jinan, Shandong (China)
  3. Department of Computational Science, National University of Singapore, Lower Kent Ridge Road, (Singapore) 119260
Publication Date:
OSTI Identifier:
613984
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 108; Journal Issue: 9; Other Information: PBD: Mar 1998
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; HYDROCYANIC ACID; HYDROGEN; CYANOGEN; RADICALS; CHEMICAL REACTION KINETICS; COMBUSTION; ATMOSPHERIC CHEMISTRY; ENERGY TRANSFER; ROTATIONAL STATES; VIBRATIONAL STATES