Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method

Abstract

We report quasi-classical trajectory (QCT) and exact quantum scattering (EQS) calculations on the title process performed on the Ochoa–Clary potential energy surface. Total angular momentum was kept at zero for simplicity’s sake. The product vibrational state distributions obtained from the two approaches are found to be in good agreement. In particular, the third most populated state is significantly less probable than observed experimentally for both methods. The present study tends to rule out the possible failure of the classical description as the source of the discrepancy with experimental measurements.