화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.13, 5873-5881, 1999
Accurate nonadiabatic couplings for H-3: Application to predissociation
We report the results of an ab initio calculation, using analytic techniques, of nonadiabatic couplings for H-3 between the degenerate E-2(') ground state and the 2s((2)A(1)(')), 3s((2)A(1)(')) and 3p(E-2(')) Rydberg states. The calculations employed extensive correlated wave functions that accurately reproduced the energy levels of these states. We have used these couplings as input to a two-dimensional wave packet calculation of dissociation dynamics in order to predict the predissociation lifetimes and final state vibrational distributions produced by the predissociation. A significant isotope effect is found in the final vibrational distributions produced from H-3 and D-3 predissociation.