期刊
MOLECULAR PHYSICS
卷 110, 期 9-10, 页码 1009-1015出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.686641
关键词
quantum dynamics; reaction paths; proton-coupled electron transfer; energy transfer; path-integral methods
资金
- US Department of Energy (DOE), Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences [DE-FG02-11ER16247]
- National Science Foundation (NSF) [CHE-1057112]
- Alfred P. Sloan Foundation
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1057112] Funding Source: National Science Foundation
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto-correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events, such as reactive tunnelling and resonant energy transfer. We utilize the method to study condensed-phase proton-coupled electron transfer (PCET) reactions and to determine the relative importance of competing concerted and sequential reaction pathways. Results presented here include numerically exact quantum dynamics simulations for model condensed-phase PCET reactions. This work demonstrates the applicability of the new method for the analysis of both approximate and exact quantum dynamics simulations.
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