DYNAMICS OF THE REACTION CH2OH+ -] CHO+ + H2 - TRANSLATIONAL ENERGY-RELEASE FROM ABINITIO TRAJECTORY CALCULATIONS

The classical equations of motion have been solved for the title reaction on the route leading from transition state to separated products using ab initio potential energy functions (HF and CASSCF). The calculations reproduce the experimentally observed translational energy release for both wave functions. Isotope effects on the translational energy release are also in good agreement with experiment. The calculations reveal that the translational energy release is a complicated function of the motion along the whole reaction trajectory. The situation at the transition state is not sufficient for predicting the final energy distribution.