APPLICABILITY OF QUASI-DEGENERATE MANY-BODY PERTURBATION-THEORY TO THE GROUND-STATE OF THE F2 MOLECULE

Authors
MASIK J HUBAC I MACH P
Citation
J. Masik et al., APPLICABILITY OF QUASI-DEGENERATE MANY-BODY PERTURBATION-THEORY TO THE GROUND-STATE OF THE F2 MOLECULE, International journal of quantum chemistry, 53(3), 1995, pp. 297-308
Citations number
68
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
53
Issue
3
Year of publication
1995
Pages
297 - 308
Database
ISI
SICI code
0020-7608(1995)53:3<297:AOQMPT>2.0.ZU;2-3
Abstract
The ground-state potential energy curve of the F-2 molecule as well as spectroscopic constants were calculated by means of the second-order quasi-degenerate many-body perturbation theory within a full (eight) v alence orbital space using a DZP basis set. The problem encountered wi th a large number of valence electrons is avoided by a proper redefini tion of the Fermi vacuum. A comparison with other related multireferen ce techniques is also provided. (C) 1995 John Wiley & Sons, Inc.