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Volumn 110, Issue 3, 2006, Pages 997-1004

Structures, electron affinities, and harmonic vibrational frequencies of C6H5X/C6H5X- (X = N, S, NH, PH, CH2, and SiH2)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY (SPECIFIC GRAVITY); ELECTRONS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION;

EID: 33644541458     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052198l     Document Type: Article
Times cited : (6)

References (65)
  • 12
    • 0040573985 scopus 로고
    • Scriven, E. F. U., Ed.; Academic Press: New York
    • Breslow, D. S. In Azides and Nitrenes; Scriven, E. F. U., Ed.; Academic Press: New York, 1984; p 491.
    • (1984) Azides and Nitrenes , pp. 491
    • Breslow, D.S.1
  • 27
    • 0003464216 scopus 로고    scopus 로고
    • Mallard, W. G., Linstrom, P. J., Eds. National Institute of Standards and Technology: Gaithersburg, MD, (Feb)
    • Mallard, W. G., Linstrom, P. J., Eds. NIST Chemistry WebBook: NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD, 2000 (Feb) (http://web-book.nist.gov.)
    • (2000) NIST Chemistry WebBook: NIST Standard Reference Database Number 69 , vol.69
  • 30
    • 34250817103 scopus 로고
    • The BH and HLYP 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 Becke in his paper: Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 38
    • 0004142379 scopus 로고
    • Department of Chemistry, University of Alberta: Edmonton, Alberta, Canada
    • (c) Huzinaga, S. Approximate Atomic Wave Functions II; Department of Chemistry, University of Alberta: Edmonton, Alberta, Canada, 1971; Vol. II.
    • (1971) Approximate Atomic Wave Functions II , vol.2
    • Huzinaga, S.1
  • 39
    • 0001869946 scopus 로고
    • Schaefer, H. F., Ed.; Plenum: New York, Chapter 1
    • (d) Dunning, T. H.; Hay, P. J.; In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum: New York, 1977; Chapter 1, pp 1-27.
    • (1977) Modern Theoretical Chemistry , pp. 1-27
    • Dunning, T.H.1    Hay, P.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.