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Volumn 105, Issue 8, 1996, Pages 3187-3205

Density functional study of the global potential energy surfaces of the [H,C,N,O]+ system in doublet and quartet states

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000303569     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471834     Document Type: Article
Times cited : (28)

References (96)
  • 79
    • 84880653336 scopus 로고
    • Gaussian, Inc., Pittsburgh
    • (a) M. J. Frisch et al., GAUSSIAN-92/DFT, Gaussian, Inc., Pittsburgh, 1993
    • (1993) GAUSSIAN-92/DFT
    • Frisch, M.J.1
  • 80
    • 0010922186 scopus 로고
    • Gaussian, Inc., Pittsburgh
    • (b) GAUSSIAN 94, Revision A.I, Gaussian, Inc., Pittsburgh, 1995.
    • (1995) GAUSSIAN 94, Revision A.I
  • 89
    • 84873055189 scopus 로고
    • Wiley Interscience, New York
    • Typical experimental bond distances (in Å) are C≡N (1.153-1.170), (C=N (1.209-1.300), C-N (1.376-1.490), C≡O (1.128), C=O (1.160-1.222), C-O (1.334-1.437), N=O (1.136-1.228), and N-O (1.453); from W. H. Hehre, L. Radom, P. v. R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley Interscience, New York, 1986).
    • (1986) Ab Initio Molecular Orbital Theory
    • Hehre, W.H.1    Radom, L.2    Schleyer, P.V.R.3    Pople, J.A.4
  • 92
    • 85033837289 scopus 로고    scopus 로고
    • note
    • + is 126.4 kcal/mol.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.