期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3328109
关键词
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资金
- Knowledge Innovation Program of the Chinese Academy of Science (DICP) [R200402, Y200601]
- National Natural Science Foundation of China [20688301, 20773127]
- U.S. Department of Energy [DE-FG02-05ER15694]
The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+BC -> AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes for both product channels from a single wave packet propagation. It is shown through the examples of H+HD, Cl+H-2, and H+HCl reactions that such reactant coordinate based methods are easy to implement, numerically efficient, and accurate. Additional efficiency can be gained by the use of a L-shaped grid with two-dimensional fast Fourier transform. (C) 2010 American Institute of Physics. [doi:10.1063/1.3328109]
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