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Volumn 528, Issue 1-2, 1997, Pages 19-33

Electronic structure of f1 lanthanide and actinide complexes

Author keywords

Computation; Density functional; Electronic structure; f Element; Relativistic

Indexed keywords


EID: 0031068987     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-328X(96)06406-6     Document Type: Article
Times cited : (58)

References (55)
  • 3
    • 0011041242 scopus 로고
    • Ph.D. Dissertation, The Ohio State University
    • [3] W.F. Schneider, Ph.D. Dissertation, The Ohio State University, 1991.
    • (1991)
    • Schneider, W.F.1
  • 22
    • 0011030383 scopus 로고
    • Ph.D. Thesis, Vrije Universiteit, Amsterdam
    • [22] P.M. Boerrigter, Ph.D. Thesis, Vrije Universiteit, Amsterdam, 1987.
    • (1987)
    • Boerrigter, P.M.1
  • 32
    • 0011041243 scopus 로고    scopus 로고
    • note
    • 3h symmetry are given in parentheses.
  • 36
    • 0011044583 scopus 로고    scopus 로고
    • note
    • 3] complexes for the early lanthanides are more akin to the mid actinides than the first 5f elements.
  • 38
    • 0011009547 scopus 로고    scopus 로고
    • note
    • [38] The HOMOs of the non-relativistic calculations are indicated by a vertical arrow representing the single unpaired electron. The arrow notation implies a direction of electron spin, arrows pointing up are usually taken to represent α spin electrons and those pointing down β spin electrons. Such a representation is conceptually incorrect for the HOMOs of the relativistic calculations as electron spin is incorporated in the symmetry labels of the orbitals. The relativistic HOMOs are therefore represented by a dashed horizontal line.
  • 40
    • 0011008966 scopus 로고    scopus 로고
    • note
    • [40] From now on, unless otherwise stated, f is taken to mean the total f orbital (i.e. f+f̄) to a given MO (and similarly for the other AOs).
  • 45
    • 0011003354 scopus 로고    scopus 로고
    • note
    • 2) ligands.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.