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• W2602902783 endingPage "20160204" @default.
• W2602902783 startingPage "20160204" @default.
• W2602902783 abstract "Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’." @default.
• W2602902783 created "2017-04-07" @default.
• W2602902783 creator A5000373543 @default.
• W2602902783 creator A5069124714 @default.
• W2602902783 date "2017-03-20" @default.
• W2602902783 modified "2023-10-17" @default.
• W2602902783 title "Perspective: chemical dynamics simulations of non-statistical reaction dynamics" @default.
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