The molecular curl-divergence equations were studied to obtain the fields produced by the nonadiabatic coupling terms (NACT). The curl-divergence equations as formed within a given Hilbert space was shown to be converted into a set of inhomogeneous coupled Poisson equations which are solved for a given set of boundary conditions. The calculations were carried out for the three lower states of the H+H 2 system. The procedure was found to be very convenient and more efficient to solve curl-div equations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry