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Volumn 337, Issue 1-3, 2007, Pages 161-167

Interconfigurational energies and ionization potentials: Test of a correlation energy functional

Author keywords

Atomic ionization potentials; Correlation energy functional; Density functional theory; Interconfigurational energies; Molecular ionization potentials

Indexed keywords


EID: 34547918846     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.07.002     Document Type: Article
Times cited : (19)

References (48)
  • 32
    • 34547896438 scopus 로고    scopus 로고
    • C.E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C., 1949 and 1952), vols. I and II.
  • 33
    • 34547885970 scopus 로고    scopus 로고
    • note
    • More precisely, we have taken the difference between the RLSD and the LSD results reported in Table 3 of Ref. [11].
  • 34
    • 34547903720 scopus 로고    scopus 로고
    • note
    • Taking into account the relativistic effects self-consistently in the calculations produces only very small changes of the results. This can be verified in Ref. [11], where both results obtained by the method adopted in the present paper and by self-consistent relativistic calculations are reported. Furthermore, it should be noticed that the "relativistic effects" reported in Refs. [30,11] are merely the difference of the results obtained by a Dirac-like and a Schrödinger-like (HF or DFT) calculation. Relativistic effects on the electron-electron interaction are not accounted for.
  • 36
    • 34547900872 scopus 로고    scopus 로고
    • note
    • It should be noticed that the relativistic effects were not taken into account in Ref. [17].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.