Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Abstract

An eight degrees of freedom, time-dependent quantum reaction dynamics method is employed to study the isotopic reaction D 2 + C 2 H. Time-dependent quantum reaction dynamics calculations using eight degrees of freedom are reported in a study of the isotopic reaction, D 2 + C 2 H, on a new modified potential energy surface. It shows that vibrational excitations of D 2 enhance the reactivity, whereas the bending excitations of C 2 H hinder the reactivity. The comparison of the three isotopic 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 D 2 + C 2 H reaction has the smallest reactivity among the three isotopic reactions D 2 /HD/H 2 + C 2 H reaction, then HD + C 2 H, and H 2 + C 2 H has the largest.