Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2

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1998-04-01
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Glezakou, Vassiliki-Alexandra
Yarkony, David
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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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.

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

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Thu Jan 01 00:00:00 UTC 1998
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