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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 2.814 Kb

str. 389-395

preuzimanja: 138

citiraj


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

https://hrcak.srce.hr/194208

Posjeta: 238 *