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The Journal of Chemical Physics
Volumn 75, Issue 7, 1981, Pages 3466-3476
Valence correlation in the s2dn,sdn+1, and dn+2 states of the first-row transition metal atoms
Author keywords

[No Author keywords available]
Indexed keywords

EID: 0000061641     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.442456     Document Type: Article
Times cited : (121)
References (29)
  • 5
    • 84950983324 scopus 로고
    • Averaged over [formula omitted] values; energies from C. E. Moore, "" Natl. Bur. Stand. (U. S.) Circ. 467, Vols. 1 and
    • (1949) Atomic Energy Levels , vol.2
  • 9
    • 84950971871 scopus 로고    scopus 로고
    • Similar calculations on the nickel atom by Martin 2 support this conclusion.
  • 12
    • 85034695420 scopus 로고    scopus 로고
    • In a previous letter1 we wrote the MCSCF wave function in a single excitation form. While for a single pair the single and double excitation representations are equivalent, once more than one pair is involved this is not the case. We have found the double excitation form to yield more consistent results and to be more convenient to use.
  • 13
    • 84951038578 scopus 로고    scopus 로고
    • Uncontraction of the basis to [formula omitted] resulted in an energy of 0. 94 eV.
  • 18
    • 84951154720 scopus 로고    scopus 로고
    • The HF orbital is approximately an occupation number weighted average of d and [formula omitted]
  • 19
    • 85034693327 scopus 로고    scopus 로고
    • If the δE’s [formula omitted] calculations are based on the HF orbitals rather than the MCSCF orbitals, this difference appears to be more pronounced, resulting in which are lower than obtained from the [formula omitted] calculation, but which are found to increase upon inclusion of higher order excitations (see the discussion of nickel).
  • 20
    • 84951035978 scopus 로고    scopus 로고
    • This increase in the [formula omitted] for the rest of the row is [formula omitted] [formula omitted] and [formula omitted]
  • 21
    • 84951208112 scopus 로고    scopus 로고
    • The [formula omitted] and [formula omitted] orbitals may be similar in radial extent.
  • 23
    • 84951016031 scopus 로고    scopus 로고
    • The error is larger for [formula omitted] since pairing of the d electron in the [formula omitted] state increases the [formula omitted] at this level.
  • 24
    • 85034696411 scopus 로고    scopus 로고
    • From unpublished calculations on the [formula omitted] and [formula omitted] states of the titanium atom.
  • 25
    • 85034698245 scopus 로고    scopus 로고
    • 3s 3p Without the additional tight f function Martin2 saw only [formula omitted] improvement in the [formula omitted] AE of nickel by including single and double excitations from the and orbitals.
  • 29
    • 84951193894 scopus 로고
    • Ph.D. thesis, California Institute of Technology
    • (1974)
    • Bobrowicz, F.W.1

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.