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Volumn 815, Issue 1-3, 2007, Pages 45-53

The o-, m-, p-halobenzyl radicals and their anions: Structures and electron affinities

Author keywords

Density functional theory (DFT); Electron affinities; Halobenzyl radicals; Structure

Indexed keywords


EID: 34250814439     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.03.016     Document Type: Article
Times cited : (2)

References (30)
  • 20
    • 34250900029 scopus 로고    scopus 로고
    • The BHandHLYP method implemented in the Gaussian programs has the formula, 0.5*Ex(LSDA) + 0.5*Ex(HF) + 0.5*Delta-Ex(B88) + Ec(LYP), which is not precisely the formulation proposed by A.D. Becke in his paper, J. Chem. Phys. 98 (1993) 1372.
  • 22
    • 5944261746 scopus 로고
    • 34(1986) 7406.
    • Perdew J.P. Phys. Rev. B 33 (1986) 8822 34(1986) 7406.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 24
    • 34250890977 scopus 로고    scopus 로고
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, et al. Gaussian, Inc., Pittsburgh PA, 1998.
  • 27
    • 0004040140 scopus 로고
    • Department of Chemistry, University of Alberta, Edmonton, Alta., Canada
    • Huzinaga S. Approximate Atomic Wavefunctions II vol. II (1971), Department of Chemistry, University of Alberta, Edmonton, Alta., Canada
    • (1971) Approximate Atomic Wavefunctions II , vol.II
    • Huzinaga, S.1
  • 28
    • 0001869946 scopus 로고
    • Schaefer H.F. (Ed), Plenum Publishing, New York (Chapter 1)
    • Dunning T.H., and Hay P.J. In: Schaefer H.F. (Ed). Modern Theoretical Chemistry (1977), Plenum Publishing, New York 1-27 (Chapter 1)
    • (1977) Modern Theoretical Chemistry , pp. 1-27
    • Dunning, T.H.1    Hay, P.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.