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Original scientific paper

Variational Approach to Diabatic States

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

Fulltext: english, pdf (3 MB) pages 375-382 downloads: 60* cite
APA 6th Edition
Hendeković, J. (1983). Variational Approach to Diabatic States. Croatica Chemica Acta, 56 (3), 375-382. Retrieved from https://hrcak.srce.hr/194206
MLA 8th Edition
Hendeković, Josip. "Variational Approach to Diabatic States." Croatica Chemica Acta, vol. 56, no. 3, 1983, pp. 375-382. https://hrcak.srce.hr/194206. Accessed 23 Apr. 2021.
Chicago 17th Edition
Hendeković, Josip. "Variational Approach to Diabatic States." Croatica Chemica Acta 56, no. 3 (1983): 375-382. https://hrcak.srce.hr/194206
Harvard
Hendeković, J. (1983). 'Variational Approach to Diabatic States', Croatica Chemica Acta, 56(3), pp. 375-382. Available at: https://hrcak.srce.hr/194206 (Accessed 23 April 2021)
Vancouver
Hendeković J. Variational Approach to Diabatic States. Croatica Chemica Acta [Internet]. 1983 [cited 2021 April 23];56(3):375-382. Available from: https://hrcak.srce.hr/194206
IEEE
J. Hendeković, "Variational Approach to Diabatic States", Croatica Chemica Acta, vol.56, no. 3, pp. 375-382, 1983. [Online]. Available: https://hrcak.srce.hr/194206. [Accessed: 23 April 2021]

Abstracts
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

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