The electronic diabatic presentation of a two-state system was studied to find the distribution of conical intersections in a given region. The explicit relationship between the diabatic potentials and the locations of conical intersections was elaborated. It was found that continuity considerations were always break down at ci points. The numerical examples for a model and ab initio potential energy surfaces of the Na+H2 system were also presented.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry