Mode specificity study in unimolecular dissociation of nonrotating H2O, DHO, and MuHO molecules

Classical trajectory calculations for the unimolecular dissociation of nonr otating H2O, DHO, and MuHO are reported for different distributions of ener gy among the three vibrational normal modes. The calculations employ a real istic energy-switching potential energy surface for the electronic ground s tate of the water molecule. It is found that the unimolecular decay rates v ary with the vibrational mode of the water molecule that is initially excit ed. Mode-selectivity has also been observed for DHO and MuHO, with the resu lts being rationalized from inspection of the eigenvectors of the correspon ding excited normal mode.