State-to-state reaction dynamics of {sup 18}O+{sup 32}O{sub 2} studied by a time-dependent quantum wavepacket method
- State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)
- Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
- Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409 (United States)
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 {sup 32}O{sub 2} in the hypothetical j{sub 0} = 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.
- OSTI ID:
- 22416110
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
ATOM-MOLECULE COLLISIONS
DIFFERENTIAL CROSS SECTIONS
EV RANGE
IMPACT PARAMETER
INTEGRAL CROSS SECTIONS
ISOTOPIC EXCHANGE
LIFETIME
OSCILLATIONS
OXYGEN 18
POTENTIAL ENERGY
RESONANCE
SCATTERING
SCATTERING AMPLITUDES
SURFACES
TIME DEPENDENCE
WAVE PACKETS