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Volumn 2, Issue 3, 2000, Pages 313-318

Electronic shell structure in monoxides and dioxides of sodium

Author keywords

[No Author keywords available]

Indexed keywords

SODIUM DERIVATIVE;

EID: 0034141559     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a907918a     Document Type: Article
Times cited : (7)

References (48)
  • 2
    • 0008876197 scopus 로고    scopus 로고
    • Doctoral Dissertation, Universität Karlsruhe
    • 2 S. D. Elliott, Doctoral Dissertation, Universität Karlsruhe, 1999.
    • (1999)
    • Elliott, S.D.1
  • 4
    • 0008909995 scopus 로고    scopus 로고
    • 2 (3 ≤ n ≤ 9, 49 structures). The supplementary data are available at
    • 2 (3 ≤ n ≤ 9, 49 structures). The supplementary data are available at http://www.rsc.org/suppdata/cp/a907918a/
  • 7
    • 4043083704 scopus 로고
    • (c) Phys. Rev. B, 1986, 34, 7406(E).
    • (1986) Phys. Rev. B , vol.34
  • 11
    • 0000189651 scopus 로고
    • often yielded better results, but only by a few percent, which was not judged sufficient to warrant the increased computation time for this functional
    • 9 The B3LYP functional (A. D. Becke, J. Chem. Phys., 1993, 98, 5648) often yielded better results, but only by a few percent, which was not judged sufficient to warrant the increased computation time for this functional.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 13
    • 0008931583 scopus 로고    scopus 로고
    • note
    • h. No vertical energy differences are quoted: all ΔE are 'adiabatic' in the sense that they are calculated from optimised geometry to optimised geometry. The sign convention is that a positive ΔE(X) corresponds to an endothermic reaction X → Y.
  • 38
    • 0008931721 scopus 로고    scopus 로고
    • see also ref. 22
    • (l) see also ref. 22.
  • 42
    • 0008929809 scopus 로고    scopus 로고
    • Doctoral Dissertation, Universität Karlsruhe
    • O. Hampe, Doctoral Dissertation, Universität Karlsruhe, 1997.
    • (1997)
    • Hampe, O.1
  • 43
    • 0008909190 scopus 로고    scopus 로고
    • note
    • 3
  • 45
    • 0008934463 scopus 로고    scopus 로고
    • note
    • 31 Ab initio molecular dynamics: classical nuclear dynamics was carried out on the Born-Oppenheimer potential energy hyper-surface generated using the same method as in this paper (unrestricted DFT-BP86/SVP). A description of the simulation is given in ref. 34.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.