Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
10-1997
Journal or Book Title
Journal of Physical Chemistry A
Volume
101
Issue
43
First Page
7953
Last Page
7959
DOI
10.1021/jp971612h
Abstract
The energies and derivative couplings are computed in the vicinity of the 12A‘−22A‘ seam of conical intersections for AlH2. It is shown that the reaction path for the decomposition of excited vibrational levels of AlH2(X2A1) to Al + H2 passes quite close to the minimum energy crossing point (MECP), the minimum energy point on the seam of conical intersections. Near the MECP the seam of conical intersections exhibits an unusual trifurcation with a C2v portion dividing into a branch that preserves C2v symmetry and two symmetry equivalent branches that have only Cs symmetry.
Copyright Owner
American Chemical Society
Copyright Date
1997
Language
en
File Format
application/pdf
Recommended Citation
Chaban, Galina; Gordon, Mark S.; and Yarkony, David R., "The Reactions Al(2P) + H2 → AlH2(12A‘, 22A‘) → AlH2(X2A1) or AlH(X1Σ+) + H: Unusual Conical Intersections and Possible Nonadiabatic Recrossing" (1997). Chemistry Publications. 316.
https://lib.dr.iastate.edu/chem_pubs/316
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 101 (1997): 7953, doi:10.1021/jp971612h. Copyright 1997 American Chemical Society.