Croatica Chemica Acta, Vol. 56 No. 3, 1983.
Izvorni znanstveni članak
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
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.
Ključne riječi
Hrčak ID:
194208
URI
Datum izdavanja:
1.10.1983.
Posjeta: 477 *