Perspective: Chemical dynamics simulations of non-statistical reaction dynamics

Xinyou Ma, William L. Hase

Research output: Contribution to journalReview article

30 Scopus citations

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 nonstatistical 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 exitchannel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with preand/ or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics.

Original languageEnglish
Article number20160204
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume375
Issue number2092
DOIs
StatePublished - Apr 28 2017

Keywords

  • Chemical reaction dynamics
  • Non-intrinsic reaction coordinate dynamics
  • Non-statistical dynamics
  • Post-transition state dynamics

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