Croatica Chemica Acta, Vol. 56 No. 3, 1983.
Original scientific paper
Variational Approach to Diabatic States
Josip Hendeković
; Ruder Boskovic Institute, 41001 Zagreb, Croatia, Yugoslavia
Abstract
Avoided crossings and conical intersections of adiabatic potential
energy surfaces are considered. Defects of the adiabatic
representation at conical intersections are ascribed to an improper
expansion of a continuous molecular wavefunction over a locally
discontinuous set of functions. The purpose of diabatic states in
this context is to regularize the adiabatic representation. A novel
variational definition of diabatic states is introduced, and a simple
general algorithm for an adiabatic-diabatic transformation is derived.
Keywords
Hrčak ID:
194206
URI
Publication date:
1.10.1983.
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