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Volumn 120, Issue 23, 1998, Pages 5751-5763

Photodissociation dynamics of propyne and allene: A view from ab initio calculations of the C3H(n) (n = 1-4) species and the isomerization mechanism for C3H2

Author keywords

[No Author keywords available]

Indexed keywords

ALKYNE; ALLENE DERIVATIVE; HYDROGEN; PROPYNE; UNCLASSIFIED DRUG;

EID: 0032540684     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9727169     Document Type: Article
Times cited : (134)

References (98)
  • 3
    • 0011575765 scopus 로고
    • Newburn, R. L., Ed.; Kluwer Academic Publishers: Amsterdam
    • Jackson, W. M. In Comets in the Post-Halley Era; Newburn, R. L., Ed.; Kluwer Academic Publishers: Amsterdam, 1991; Vol. 1, p 313.
    • (1991) Comets in the Post-halley Era , vol.1 , pp. 313
    • Jackson, W.M.1
  • 60
    • 0005675545 scopus 로고
    • The program uses the HONDO 8.4 package by M. Dupuis
    • Some details of the algorithm for the MSX search have been described in: Dunn, K.; Morokuma, K. J. Chem. Phys. 1995, 102, 4904. The program uses the HONDO 8.4 package by M. Dupuis.
    • (1995) J. Chem. Phys. , vol.102 , pp. 4904
    • Dunn, K.1    Morokuma, K.2
  • 69
    • 84889203871 scopus 로고    scopus 로고
    • note
    • MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh.
  • 84
    • 84889231106 scopus 로고    scopus 로고
    • note
    • 3v symmetry at the B3LYP and MP2 levels, are close.
  • 94
    • 84889197869 scopus 로고    scopus 로고
    • note
    • 3B ground state of propargylene and the reaction pathway between them should go through nonsymmetric geometry.
  • 98
    • 84889217236 scopus 로고    scopus 로고
    • Private communications
    • (b) Stolow, A. Private communications.
    • Stolow, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.