期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 13, 页码 4744-4753出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp44337j
关键词
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资金
- Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, the U.S. Department of Energy [DE-AC02-2006CH11357]
- Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, the U.S. Department of Energy as part of the ASC-HPCC (ANL FWP) [59044]
In this article we discuss at length the determination of phenomenological rate coefficients from the solution to a time-dependent, multiple-well master equation. Both conservative and non-conservative formulations are considered. The emphasis is placed on how to handle the situation when a CSE (chemically significant eigenvalue of the transition matrix) merges with the quasi-continuum of IEREs (internal energy relaxation eigenvalues), indicating that one or more chemical reactions begin to take place on vibrational-rotational relaxation time scales. The methodology is illustrated with four examples.
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