Comparison of the rotationally adiabatic and vibrationally adiabatic distorted wave methods for the H + H2(v=0,j=0)→H2(v′=0,j′)+H and D + H2(v=0,j=0)→DH(v′=0,j′)+H chemical reactions

Abstract

Rotationally adiabatic distorted wave (RADW) and vibrationally adiabatic distorted wave (VADW) calculations of total and differential cross sections are reported for the three-dimensional H + H2(v=0, j=0) →H2(v′=0, j′) + H and D + H2(v=0, j=0) →DH(v′=0, j′) + H chemical reactions. Both the Porter-Karplus (PK) and the Siegbahn-Liu-Truhlar-Horowitz (SLTH) potential energy surfaces are used. The RADW results for D+H2 on the SLTH potential surface agree well with those obtained by Yung et al. In calculations using the PK surface, we obtain poor agreement with the RADW results reported for the H + H2 reaction by Choi and Tang, and for the D + H2 reaction by Tang and Choi. Reasons for these discrepancies are discussed. The absolute total RADW cross sections for the H + H2 reaction using both potential surfaces fall well below those obtained in accurate quantum calculations while the VADW total cross sections are smaller in magnitude than the RADW cross sections. The RADW and VADW results for relative rotational population distributions and for normalized differential cross sections are almost identical, and agree well with accurate quantum calculations for these quantities for the H + H2 reaction using the PK potential surface.