CORE-VALENCE CORRELATION ON THE LOW-LYING (1,3)F(O) TERMS OF CA-I

Citation
D. Sundholm et al., CORE-VALENCE CORRELATION ON THE LOW-LYING (1,3)F(O) TERMS OF CA-I, Physical review. A, 48(5), 1993, pp. 3606-3610
Citations number
25
Categorie Soggetti
Physics
Journal title
ISSN journal
10502947
Volume
48
Issue
5
Year of publication
1993
Pages
3606 - 3610
Database
ISI
SICI code
1050-2947(1993)48:5<3606:CCOTL(>2.0.ZU;2-4
Abstract
The excitation energies of the 3d4p F-1(o), 4s4f F-3(o), 3d4p F-1(o), and 4s4f F-1(o) states relative to the ground state 4s2 1S and the gro und-state ionization potential of neutral calcium (Ca I) are calculate d using a finite-element multiconfiguration Hartree-Fock method, throu gh the use of a systematic sequence of active spaces of increasing siz e. It is confirmed, through large-scale ab initio calculations, that a wrong position of the 3d4p perturber in the F-1(o) series, found in v alence multiconfiguration Hartree-Fock calculations, is due to the mis sing core-valence correlation. Some interference effects between core- valence and core-core correlation effects are also analyzed.