PNNL

Abstract

An eight dimensional time-dependent quantum dynamics calculation is reported to study the isotopic reaction, HD+C2H, on a new modified potential energy surface(PES). Initial-state-selected reaction probability, integral cross section and rate constants are presented in this isotopic reaction study. This study shows that vibrational excitations of HD enhance the reactivity, whereas vibrational excitations of C2H only have a small effect on the reactivity. Furthermore, the bending excitations of C2H, comparing to the ground state reaction probability, hinder the reactivity. This is consistent with calculation on the reaction of H2+C2H. The comparison of these two reactions also shows the isotopic effect in the initial-state-selected reaction probability, integral cross section and rate constants. The rate constant comparison shows that the HD +C2H reaction has a smaller reactivity than the H2 + C2H reaction.