Accurate nonadiabatic couplings for H-3: Application to predissociation

We report the results of an ab initio calculation, using analytic technique s, of nonadiabatic couplings for H-3 between the degenerate E-2(') ground s tate and the 2s((2)A(1)(')), 3s((2)A(1)(')) and 3p(E-2(')) Rydberg states. The calculations employed extensive correlated wave functions that accurate ly reproduced the energy levels of these states. We have used these couplin gs as input to a two-dimensional wave packet calculation of dissociation dy namics in order to predict the predissociation lifetimes and final state vi brational distributions produced by the predissociation. A significant isot ope effect is found in the final vibrational distributions produced from H- 3 and D-3 predissociation. (C) 1999 American Institute of Physics. [S0021- 9606(99)30833-3].