THE USE OF THE CURRENT-DENSITY IN THE ANALYSIS OF MOLECULAR PHOTODISSOCIATION

Citation
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
Citations number
46
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
101
Issue
10
Year of publication
1994
Pages
8663 - 8673
Database
ISI
SICI code
0021-9606(1994)101:10<8663:TUOTCI>2.0.ZU;2-R
Abstract
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.