Hyperspherical close-coupling calculation of integral cross sections for the reaction H+H 2→H 2+H

Abstract

A close-coupling calculation of integral cross sections for the reaction H + H 2( v=0, j=0) → H 2( v′, odd j′) + H has been performed in the energy range E tot=0.9–1.4 eV using hyperspherical coordinates. It is in satisfactory agreement with recent calculations using ▪ methods, showing no resonance structure, in contrast with recent experiments. The quantization axis for the internal motion is chosen as the axis of least inertia and the basis set used to describe internal motions does not depend on total angular momentum J. The convergence of the results with respect to Ω m, the maximum projection of the total angular momentum, has been studied. A calculation with Ω m=1 produces semi-quantitative v′=1 cross sections using a small amount of computer time and a calculation with Ω m=3 is sufficient to converge v′=1 cross sections.