Sm. Miller et Mh. Alexander, THE USE OF THE CURRENT-DENSITY IN THE ANALYSIS OF MOLECULAR PHOTODISSOCIATION, The Journal of chemical physics, 101(10), 1994, pp. 8663-8673
We have performed time-independent quantum mechanical calculations wit
hin the driven equation approach to photofragmentation processes. By e
xtending our previous work on the analysis of photofragment flux, we c
alculate the quantum mechanical current density and related quantities
from the time-independent wave function. We apply the method to two m
odel problems: CH3I, where the dissociation dynamics are dominated by
a crossing of two excited state potentials, and CH3ONO, where a local
minimum in the excited state potential, which is located near the Fran
ck-Condon region, gives rise to a series of strong vibrational resonan
ces in the absorption spectrum.