Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory.

ABSTRACT: Barrierless unimolecular association reactions are prominent in atmospheric and combustion mechanisms but are challenging for both experiment and kinetics theory. A key datum for understanding the pressure dependence of association and dissociation reactions is the high-pressure limit, but this is often available experimentally only by extrapolation. Here we calculate the high-pressure limit for the addition of a chlorine atom to acetylene molecule (Cl + C2H2→C2H2Cl). This reaction has outer and inner transition states in series; the outer transition state is barrierless, and it is necessary to use different theoretical frameworks to treat the two kinds of transition state. Here we study the reaction in the high-pressure limit using multifaceted variable-reaction-coordinate variational tra

SUBMITTER: Zhang L 

PROVIDER: S-EPMC7084150 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature