Core-valence correlation on the low-lying 1 , 3 F <mml:mi…
1993; American Physical Society; Volume: 48; Issue: 5 Linguagem: Inglês
10.1103/physreva.48.3606
ISSN1538-4446
AutoresDage Sundholm, Jeppe Olsen, Michel Godefroid, G. Van Meulebeke,
Tópico(s)X-ray Spectroscopy and Fluorescence Analysis
ResumoThe excitation energies of the 3d4p $^{3}$${\mathit{F}}^{\mathit{o}}$, 4s4f $^{3}$${\mathit{F}}^{\mathit{o}}$, 3d4p $^{1}$${\mathit{F}}^{\mathit{o}}$, and 4s4f $^{1}$${\mathit{F}}^{\mathit{o}}$ states relative to the ground state 4${\mathit{s}}^{2}$ $^{1}$S and the ground-state ionization potential of neutral calcium (Ca i) are calculated using a finite-element multiconfiguration Hartree-Fock method, through the use of a systematic sequence of active spaces of increasing size. It is confirmed, through large-scale ab initio calculations, that a wrong position of the 3d4p perturber in the $^{1}$${\mathit{F}}^{\mathit{o}}$ series, found in valence multiconfiguration Hartree-Fock calculations, is due to the missing core-valence correlation. Some interference effects between core-valence and core-core correlation effects are also analyzed.
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