期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 13, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4930548
关键词
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资金
- (U.S.) Air Force Office of Scientific Research (USAFOSR) PECASE award under AFOSR [FA9950-13-1-0157]
- Cottrell Research Scholar Fellowship
- David and Lucille Packard Fellowship
We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards. (C) 2015 AIP Publishing LLC.
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