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Croatica Chemica Acta, Vol. 67 No. 1, 1994.

Izvorni znanstveni članak

A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States

M. Belén Ruiz ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain
R. Fernández-Serra ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain
Yves G. Smeyers ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain

Puni tekst: engleski, pdf (23 MB) str. 73-83 preuzimanja: 205* citiraj
APA 6th Edition
Belén Ruiz, M., Fernández-Serra, R. i Smeyers, Y.G. (1994). A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States. Croatica Chemica Acta, 67 (1), 73-83. Preuzeto s https://hrcak.srce.hr/136897
MLA 8th Edition
Belén Ruiz, M., et al. "A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States." Croatica Chemica Acta, vol. 67, br. 1, 1994, str. 73-83. https://hrcak.srce.hr/136897. Citirano 01.03.2021.
Chicago 17th Edition
Belén Ruiz, M., R. Fernández-Serra i Yves G. Smeyers. "A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States." Croatica Chemica Acta 67, br. 1 (1994): 73-83. https://hrcak.srce.hr/136897
Harvard
Belén Ruiz, M., Fernández-Serra, R., i Smeyers, Y.G. (1994). 'A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States', Croatica Chemica Acta, 67(1), str. 73-83. Preuzeto s: https://hrcak.srce.hr/136897 (Datum pristupa: 01.03.2021.)
Vancouver
Belén Ruiz M, Fernández-Serra R, Smeyers YG. A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States. Croatica Chemica Acta [Internet]. 1994 [pristupljeno 01.03.2021.];67(1):73-83. Dostupno na: https://hrcak.srce.hr/136897
IEEE
M. Belén Ruiz, R. Fernández-Serra i Y.G. Smeyers, "A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States", Croatica Chemica Acta, vol.67, br. 1, str. 73-83, 1994. [Online]. Dostupno na: https://hrcak.srce.hr/136897. [Citirano: 01.03.2021.]

Sažetak
The Half-Projected Hartree-Fock model (HPHF) is proposed for determining open shell singlet states. Some properties of the HPHF wave function are reviewed in order to discuss its application to determining excited states of medium size molecules. A calculation procedure similar to that of the UHF method is described. Some results for the methylene biradical and formic acid are presented. The HPHF model is found to be useful for determining the lowest excited states.

Hrčak ID: 136897

URI
https://hrcak.srce.hr/136897

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