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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

Full text: english pdf 3.301 Kb

page 375-382

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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

https://hrcak.srce.hr/194206

Publication date:

1.10.1983.

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