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Article
State-to-State Reaction Dynamics of 18O+32O2 Studied by a Time-Dependent Quantum Wavepacket Method
Journal of Chemical Physics
  • Wenbo Xie
  • Lan Liu
  • Zhigang Sun
  • Hua Guo
  • Richard Dawes, Missouri University of Science and Technology
Abstract
The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with 32O2 in the hypothetical j0 = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period of the intermediate complex. the oscillations of the forward scattering amplitude as a function of collision energy, which result from coherent contribution of adjacent resonances, may be a sensitive probe for examining the quality of the underlying potential energy surface. a good agreement between the theoretical and recent experimental integral and differential cross sections at collision energy of 7.3 kcal/mol is obtained. However, the theoretical results predict slightly too much forward scattering and colder rotational distributions than the experimental observations at collision energy of 5.7 kcal/mol.
Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Coherent scattering,
  • Isotopes,
  • Potential energy,
  • Quantum chemistry,
  • Reaction intermediates,
  • Wave packets,
  • Differential cross section,
  • Integral cross-sections,
  • Intermediate complex,
  • Isotope exchange reactions,
  • Quantum wave packets,
  • Rotational distributions,
  • Scattering amplitudes,
  • Time-dependent wave-packet calculations,
  • Forward scattering
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2015 American Institute of Physics (AIP), All rights reserved.
Publication Date
2-1-2015
Citation Information
Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, et al.. "State-to-State Reaction Dynamics of 18O+32O2 Studied by a Time-Dependent Quantum Wavepacket Method" Journal of Chemical Physics Vol. 142 Iss. 6 (2015) ISSN: 0021-9606
Available at: http://works.bepress.com/richard_dawes/83/