期刊
JOURNAL OF CHEMICAL PHYSICS
卷 112, 期 1, 页码 47-55出版社
AMER INST PHYSICS
DOI: 10.1063/1.480560
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The semiclassical (SC) initial value representation (IVR) provides a potentially practical way for including quantum effects into classical molecular dynamics simulations. The forward-backward (FB) version of the IVR provides an especially attractive way for calculating time correlation functions, in particular the reactive flux correlation function which determines chemical reaction rates. This paper presents a further analysis and development of the FB-IVR approach. Applications show that it is feasible and accurate for a reaction coordinate coupled to up to 40 degrees of freedom. (C) 2000 American Institute of Physics. [S0021- 9606(00)01401-X].
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