ChemInform Abstract: Rotationally and Vibrationally Inelastic Scattering of Glyoxal at E=80 meV

Results of quantum calculations on rotationally and vibrationally inelastic scattering of 1Au(S1) trans‐glyoxal by H2,He, and Ar(E=80 meV) are presented. For scattering of 00 glyoxal and 72 glyoxal by H2, a quantitative comparison with a recent crossed beam experiment is made. The calculated cross sections for rotationally inelastic scattering are in good agreement with the experimental values, and the trend that σ(72, k=0→72, k’) falls off faster with k’ than σ(00, k=0→00, k’) is reproduced. Our calculations do not reproduce the experimental finding that, for the initial 72 level, the cross sections for the Δv7=−1 and Δv7=+1 transitions are nearly identical. The calculations on 72 glyoxal + He and Ar show important differences with 72 glyoxal + H2 in the competition of rotational excitation with vibrational excitation. Model calculations also presented here yield some interesting trends in the k’ dependence of the cross sections σ(00, k=0→x1, k’) on the vibrational mode x excited.