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• W2028431016 abstract "The thermal rate constant of a bimolecular reaction is shown to be expressible as the time limit of the time integral of a correlation function involving the reactive flux at two different points along the path leading from reactants to products. This extension provides some additional flexibility in the finite basis-set representation of the rate given by Miller–Schwartz–Tromp [J. Chem. Phys. 79, 4889 (1983)]. Some of the features of this expression are examined in the case of one-dimensional Eckart barrier. © 1994 John Wiley & Sons, Inc." @default.
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• W2028431016 date "1994-09-05" @default.
• W2028431016 modified "2023-09-26" @default.
• W2028431016 title "Thermal reaction rates with a two-point flux-flux correlation function" @default.
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• W2028431016 doi "https://doi.org/10.1002/qua.560510613" @default.
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