Chemical Physics Letters, Vol.399, No.1-3, 7-14, 2004
Ab initio nonadiabatic coupling elements: the conical intersection between the three lower states of the {H2O} system
In this numerical treatment efforts were made to reveal the conical intersections (ci) between the two lower, I(2)A' and 2(2)A' states - to be designated as (1,2) ci - and the (2,3) cis between the two upper, 2(2)A' and 3(2)A' states - of the {H2O} system. We found that the two lower states are coupled by cis located along the O-H-H and the H-O-H arrangements. No other arrangement was found to form (1,2) cis. As for the (2,3) cis, they are found to be C-2v cis located along the symmetry line that connects the center-of-mass of the two hydrogens and the oxygen. (C) 2004 Elsevier B.V. All rights reserved.