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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 101 (1997): 7953, doi:10.1021/jp971612h. Copyright 1997 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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