Abstract
Keck’s idea of simulating a reaction by running trajectories from its transition state (TS) [Discuss. Faraday Soc. 33, 173 (1962)] is formally applied to polyatomic bimolecular reactions involving a barrier with the aim of estimating state-resolved integral cross sections. The two resulting approaches are rigorously equivalent to the conventional quasi-classical trajectory method, but are expected to substantially decrease the number of trajectories necessary to converge the calculations.
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Bonnet, L. (2014). Polyatomic Reaction Dynamics from the Barrier Top. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2014. ICCSA 2014. Lecture Notes in Computer Science, vol 8579. Springer, Cham. https://doi.org/10.1007/978-3-319-09144-0_33
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DOI: https://doi.org/10.1007/978-3-319-09144-0_33
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