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Volumn 110, Issue 2, 2006, Pages 677-686

H + CD 4 abstraction reaction dynamics: Excitation function and angular distributions

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR DISTRIBUTION; DENSITY FUNCTIONAL THEORY; PHOTOLOC MEASUREMENTS;

EID: 31544482666     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053827u     Document Type: Article
Times cited : (49)

References (58)
  • 1
    • 0002510304 scopus 로고
    • Rate Coefficients in the C/H/O System; Gardiner, J., W. C., Ed.; Springer-Verlag: New York
    • Warnatz, J. Rate Coefficients in the C/H/O System. In Combustion Chemistry; Gardiner, J., W. C., Ed.; Springer-Verlag: New York, 1984; p 197.
    • (1984) Combustion Chemistry , pp. 197
    • Warnatz, J.1
  • 52
    • 31544455408 scopus 로고    scopus 로고
    • note
    • 50 Actually, the Espinosa-García surface was fitted to the extrapolated barrier height.
  • 56
    • 31544436765 scopus 로고    scopus 로고
    • note
    • Low-energy collisions are expected to be strongly dependent on the features of the PESs, thus providing a test of the accuracy of these surfaces. An examination of the H-D′-C (D′ is the abstracted deuterium atom) bending-energy curves at the abstraction saddle point (these curves are generated by varying the H-D′-C angle while freezing all other coordinates at their saddle point values) reveals that the EG curve increases the fastest with the bending angle (highest anisotropy), and the modified MSINDO curve has the lowest anisotropy. The B3LYP curve, which is in good agreement with a similarly constructed curve based on QCISD(T)/6-311G(2d,2p) calculations, is intermediate between them. The lower anisotropy of a surface in the area near the TS indicates a more flexible transition structure, or a wider cone of acceptance! allowing the H-D′-C angle further from the collinear minimum energy path, thus translating into larger reaction cross sections and higher HD rotational excitation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.