The electronic nonadiabatic coupling term: can it be ignored in dynamic calculations?
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 127 24 شماره
صفحات -
تاریخ انتشار 2007