Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-1998

Journal or Book Title

Journal of Chemical Physics

Volume

108

Issue

14

First Page

5657

Last Page

5659

DOI

10.1063/1.476318

Abstract

Points of conical intersection are continuously connected forming seams. Recently a quite unanticipated situation has been found in which two distinct seams of conical intersection—one symmetry-allowed and one same-symmetry—originating from the same two states intersect each other. The identification of these confluences, based on ab initio electronic wave functions has been somewhat serendipitous. A systematic approach for locating such confluences, based solely on information obtained on the symmetry-allowed portion of the seam, has been suggested. In this work that approach is applied to identify the point where a Cs seam of conical intersection intersects a symmetry-allowed C2v seam of conical intersection for the 1 2A′ and 2 2A′ states of BH2, states that correlate with B(1s22s22p,2P)+H2. It is suggested, based on this and previous work, that this unexpected situation, which has fundamental implications for our understanding of nonadiabatic processes, is not at all uncommon.

Comments

The following article appeared in Journal of Chemical Physics 108 (1998): 5657, and may be found at doi:10.1063/1.476318.

Rights

Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS