期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4907229
关键词
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资金
- National Basic Research Program of China [2013CB922200]
- National Natural Science Foundation of China [21222308, 21103187, 21133006]
- Chinese Academy of Sciences
- Key Research Program of the Chinese Academy of Sciences
- U.S. Department of Energy [DE-FG02-05ER15694]
- National Science Foundation [CHE-1300945]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300945] Funding Source: National Science Foundation
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 O-32(2) in the hypothetical j(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. (C) 2015 AIP Publishing LLC.
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