An <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> determination of the rate constant for H2+C2H→H+C2H2

Abstract

The first ab initio determination of the rate constants for the reaction of ethynyl radical C2H with molecular hydrogen is presented. The potential energy surface was determined in the seagent and Saddle point regions using configuration interaction methods and the rate constant was evaluated using transition state theory. (AIP)