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Variational Approach to Diabatic States

Josip Hendeković ; Ruder Boskovic Institute, 41001 Zagreb, Croatia, Yugoslavia

Puni tekst: engleski, pdf (3 MB) str. 375-382 preuzimanja: 60* citiraj
APA 6th Edition
Hendeković, J. (1983). Variational Approach to Diabatic States. Croatica Chemica Acta, 56 (3), 375-382. Preuzeto s https://hrcak.srce.hr/194206
MLA 8th Edition
Hendeković, Josip. "Variational Approach to Diabatic States." Croatica Chemica Acta, vol. 56, br. 3, 1983, str. 375-382. https://hrcak.srce.hr/194206. Citirano 22.04.2021.
Chicago 17th Edition
Hendeković, Josip. "Variational Approach to Diabatic States." Croatica Chemica Acta 56, br. 3 (1983): 375-382. https://hrcak.srce.hr/194206
Harvard
Hendeković, J. (1983). 'Variational Approach to Diabatic States', Croatica Chemica Acta, 56(3), str. 375-382. Preuzeto s: https://hrcak.srce.hr/194206 (Datum pristupa: 22.04.2021.)
Vancouver
Hendeković J. Variational Approach to Diabatic States. Croatica Chemica Acta [Internet]. 1983 [pristupljeno 22.04.2021.];56(3):375-382. Dostupno na: https://hrcak.srce.hr/194206
IEEE
J. Hendeković, "Variational Approach to Diabatic States", Croatica Chemica Acta, vol.56, br. 3, str. 375-382, 1983. [Online]. Dostupno na: https://hrcak.srce.hr/194206. [Citirano: 22.04.2021.]

Sažetak
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.

Hrčak ID: 194206

URI
https://hrcak.srce.hr/194206

Posjeta: 110 *