THEORETICAL AND EXPERIMENTAL TOTAL STATE-SELECTED AND STATE-TO-STATE CROSS-SECTIONS .3. THE (AR+H2)+ SYSTEM

A detailed three-dimensional quantum mechanical study of the (Ar + H 2) + system along the energy range 0.4 eV≤E tot ≤1.65 eV is presented. The main difference between this new treatment and the previously published one [J. Chem. Phys. 87,465 ( 1987) ] is the employment of a new version of the reactive infinite-order sudden approximation (IOSA), which is based on the ordinary inelastic IOSA carried out for an optical potential. In the numerical treatment we include three surfaces (only two were included in the previous treatment), one which correlates with the Ar + H2+ system and two which correlate with the two spin states of Ar+ (2Pj);j= 3/2,1/2. The results are compared with both trajectory-surface-hopping calculations and with experiments. In most cases, very good agreement is obtained. © 1990 American Institute of Physics.