A study of the various conical intersections (ci) related to the lower states of the Na + H2 system was presented. The approach was based on freezing the positions of the two hydrogen atoms and allowing the sodium atom to move, undisturbed, to reveal the locations of the ci's as well as the spatial distribution of their nonadiabatic coupling terms (NACTs). It was revealed that the two lower states of the Na + H2 system form an isolated group of states, which implies that the two-state system can be diabatized.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry