Back to Search Start Over

Are semiclassical methods accurate for electronically nonadiabatic transitions between weakly coupled potential energy surfaces?

Authors :
Volobuev, Yuri L.
Hack, Michael D.
Truhlar, Donald G.
Source :
Journal of Physical Chemistry A. August 5, 1999, Vol. 103 Issue 31, p6225, 9 p.
Publication Year :
1999

Abstract

A study was conducted on the development of mixed quantal-classical techniques for explaining the dynamics of electronically nonadiabatic molecular processes. It extended a previous experiment where four semiclassical approaches were tested against precise quantal findings for three atom-diatom reactions involving conical intersections. This study tested the same four semiclassical methods against precise quantal findings for an atom-diatom reaction where the diabatic potential surfaces do not cross but are roughly parallel in the entrance channel.

Details

ISSN :
10895639
Volume :
103
Issue :
31
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.55654846