Journal of Chemical Physics, Vol.108, No.14, 5657-5659, 1998
Systematic location of intersecting seams of conical intersection in triatomic molecules : The 1(2)A '-2(2)A ' conical intersections in BH2
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 C-s seam of conical intersection intersects a symmetry-allowed C-2v seam of conical intersection for the 1 (2)A' and 2 (2)A' states of BH2, states that correlate with B(1s(2)2s(2)2p,P-2)+ H-2. 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.
Keywords:POTENTIAL-ENERGY SURFACES;SPECTRA