Total differential cross sections and differential energy loss spectra for He–C2H2 from an ab initio potential

Abstract

State-to-state elastic and rotationally inelastic differential cross sections for He +C2H2 scattering were obtained from an ab initio potential computed by symmetry-adapted perturbation theory (SAPT) by means of converged close-coupling calculations. From these state-resolved data total differential cross sections at Ecm=71.3 meV and energy loss spectra at Ecm=62.0 and 102.9 meV were determined by transformation to the laboratory frame, and accounting for the experimental conditions via a Monte-Carlo averaging procedure. The results are in excellent agreement with experiment [U. Buck et al., J. Chem. Phys. 99, 3494 (1993)], which proves that the SAPT potential is indeed very accurate.