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- W2000721070 abstract "This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H2/D2 + OH → H/D + H2O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results." @default.
- W2000721070 created "2016-06-24" @default.
- W2000721070 creator A5038375764 @default.
- W2000721070 creator A5043634294 @default.
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- W2000721070 date "2014-10-21" @default.
- W2000721070 modified "2023-10-06" @default.
- W2000721070 title "Calculation of the state-to-state <i>S</i>-matrix for tetra-atomic reactions with transition-state wave packets: H2/D2 + OH → H/D + H2O/HOD" @default.
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- W2000721070 doi "https://doi.org/10.1063/1.4898100" @default.
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