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- W2029783619 abstract "The transition-state wave packet method of Zhang and Light [J. Chem. Phys. 104, 6184 (1996)] for the direct calculation of cumulative reaction probabilities is implemented in the Chebyshev order domain to take advantage of exactness and efficiency of the Chebyshev propagator. Numerical testing for three-dimensional H+H2 reactive scattering (J=0) confirms the accuracy and efficiency of the proposed algorithm. This new implementation is then used to compute the cumulative reaction probability of the Li+HF→LiF+H reaction (J=0) up to 0.65 eV. It is found that the latter reaction is dominated in low energy region by numerous narrow resonances." @default.
- W2029783619 created "2016-06-24" @default.
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- W2029783619 date "2002-04-02" @default.
- W2029783619 modified "2023-09-27" @default.
- W2029783619 title "Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions" @default.
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- W2029783619 doi "https://doi.org/10.1063/1.1461809" @default.
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