The electronic nonadiabatic coupling term: can it be ignored in dynamic calculations?
Whereas the search for the degeneracy points which are better known as conical intersections (or ci-points) is usually carried out with a lot of devotion, the nonadiabatic coupling terms (NACTs) which together with the adiabatic potential energy surfaces appear in the nuclear Born-Oppenheimer-Schrodinger equation are ignored in most dynamical calculations. In the present article we consider two well known frameworks, namely, the semiclassical surface hopping method and the vibrational coupling model Hamiltonian that avoid the NACTs and examine to what extent, this procedure is justified.
Halász
G J
GJ
Department of Information Technology, University of Debrecen, P.O. Box 12, H-4010 Debrecen, Hungary.
Vibók
A
A
Suhai
S
S
Baer
M
M
D000114:Acetylene / Q000737:chemistry*; D000465:Algorithms; D003198:Computer Simulation; D004583:Electrons; D004735:Energy Transfer; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
D000114:Acetylene