Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry