About the convergence of reactive infinite order sudden calculations on parallel computers

Abstract

A problem of reactive infinite order sudden approximation calculations is the correct evaluation of the convergence of fixed angle contributions to the cross section with the reactant orbital quantum number l. Parallel computing, in addition to speeding up the calculation, offers the advantage of extending the convergence check to higher l terms with no additional consumption of computing time. An application to the Cl+HCl reaction is given.