Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Gordon, Mark S.; Glezakou, Vassiliki-Alexandra; and Yarkony, David R., "Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2" (1998). Chemistry Publications. 333.