Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
109 (1998), S. 2844-2850
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Photodissociation of ICN in an Ar matrix is studied by molecular dynamics with quantum transitions (MDQT) with the motion of the nuclei treated classically and the electronic motion quantum mechanically. Four electronic surfaces and their corresponding couplings are included in the calculations. The coupling between electronic states at large I-CN internuclear distances is modeled using a diatomic in molecules (DIM) treatment of the mixing of the different spin-orbit states of iodine induced by the Ar atoms. For a total propagation time of 3 ps, no cage exit is found and 44% of the trajectories recombine to the ground electronic state. The principal mechanism for geminate recombination involves the reaction path 3Π0+→1Π1→1Σ0++. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.476837
Permalink
|
Location |
Call Number |
Expected |
Availability |