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Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes

Padeleimon Karafiloglou ; Universite Paris-Sud Laboratoire de Chimie Theorique (ERA 490) Batiment 490 F - 91405 ORSAY Cedex

Puni tekst: engleski, pdf (3 MB) str. 389-395 preuzimanja: 74* citiraj
APA 6th Edition
Karafiloglou, P. (1983). Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes. Croatica Chemica Acta, 56 (3), 389-395. Preuzeto s https://hrcak.srce.hr/194208
MLA 8th Edition
Karafiloglou, Padeleimon. "Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes." Croatica Chemica Acta, vol. 56, br. 3, 1983, str. 389-395. https://hrcak.srce.hr/194208. Citirano 25.02.2021.
Chicago 17th Edition
Karafiloglou, Padeleimon. "Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes." Croatica Chemica Acta 56, br. 3 (1983): 389-395. https://hrcak.srce.hr/194208
Harvard
Karafiloglou, P. (1983). 'Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes', Croatica Chemica Acta, 56(3), str. 389-395. Preuzeto s: https://hrcak.srce.hr/194208 (Datum pristupa: 25.02.2021.)
Vancouver
Karafiloglou P. Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes. Croatica Chemica Acta [Internet]. 1983 [pristupljeno 25.02.2021.];56(3):389-395. Dostupno na: https://hrcak.srce.hr/194208
IEEE
P. Karafiloglou, "Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes", Croatica Chemica Acta, vol.56, br. 3, str. 389-395, 1983. [Online]. Dostupno na: https://hrcak.srce.hr/194208. [Citirano: 25.02.2021.]

Sažetak
An extension of the Lefebvre-Daudey method of building self-
consistent localized MO's for closed-shell systems by use of the
perturbation theory is given for open-shell systems. By avoiding
the eigenvalue problem, and then the diagonalization process, a
convenient set of SCF MO's is build so that the results of the
Configuration Interaction calculations can be qualitatively understood
from a chemical point of view. An application to the orthometa-
and para-xylylenes is given.

Hrčak ID: 194208

URI
https://hrcak.srce.hr/194208

Posjeta: 123 *