Selective bond breaking in H+HOD reaction

Application of the electron nuclear dynamics (END) theory to the H + HOD re action for the reactants in their ground state is reported. A very small el ectronic basis is used to study the behavior of the equations of motion for this case. The results show cross sections to be too large in comparisons to other approaches and to experiment, while the product ratio for the abst raction reaction of H versus D is adequately predicted. Also the exchange r eaction cross sections for both H and D products are predicted. (C) 2000 Jo hn Wiley & Sons, Inc.