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Volumn 122, Issue 19, 2005, Pages

Long-range transition state theory

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; INDUCED INTERACTION; SHORT RANGE EFFECTS; VARIATIONAL TRANSITION STATE THEORY (VTST);

EID: 21444436323     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1899603     Document Type: Article
Times cited : (250)

References (77)
  • 40
    • 21944441684 scopus 로고    scopus 로고
    • J. Troe, Adv. Chem. Phys. 101, 819 (1997), and references therein.
    • (1997) Adv. Chem. Phys. , vol.101 , pp. 819
    • Troe, J.1
  • 41
    • 21444456840 scopus 로고    scopus 로고
    • note
    • In Tables I and II A stands for atom, L for linear molecule, and N for nonlinear molecule. Any ionic fragment should be treated as an atom.47 The quadrupole tensor of the fragment is assumed to have the form of Eq. (67d)
  • 45
    • 21444442248 scopus 로고    scopus 로고
    • note
    • The hypothetical system in which the potential can be represented by Eq. s32d while Eq. s9d is not satisfied, may consist of one very light fragment, e.g., the hydrogen atom or ion, and a very heavy one, with large inertia moments. The chemical interaction in such a system should be weak and the long-range interaction should be strong.
  • 47
    • 21444439471 scopus 로고    scopus 로고
    • note
    • If the higher order terms in the potential expansion, Eq. (31) are neglected for reactions in which one of the fragments is ionic, only the rotational degrees of freedom of the nonionic fragment should be considered, because the rotational degrees of freedom of the ionic fragment are then totally uncoupled from the reaction dynamics. It is then best to simply neglect these degrees of freedom in the calculation of the rate constant.
  • 50
    • 21444437432 scopus 로고    scopus 로고
    • Reference, p. 963
    • Reference, p. 963.
  • 51
    • 21444458049 scopus 로고    scopus 로고
    • note
    • The conclusion made in Ref. 28 strongly influenced subsequent theoretical development, see, e.g., Refs. 13, 62, and 67.
  • 52
    • 21444460323 scopus 로고    scopus 로고
    • Reference, p. 27
    • Reference, p. 27.
  • 57
    • 0141917879 scopus 로고    scopus 로고
    • NIST Standard Reference Database Number 69, edited by P. J.Linstrom and W. G.Mallard (National Institute of Standards and Technology, Gaithersburg, MD
    • NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2003), http://webbook.nist.gov
    • (2003) NIST Chemistry WebBook
  • 58
    • 21444456196 scopus 로고    scopus 로고
    • note
    • The interfragment interaction potential effectively depends on the isotopic composition of the fragments due to the isotopic displacement of the fragments' centers of mass. We assume here that the effect of this dependence on the rate constant is negligible.
  • 61
    • 21444459758 scopus 로고    scopus 로고
    • note
    • The only exception we are aware about is Ref. 36, where it was shown that taking into account the conservation of the angular momentum for the ion-linear dipole reactive system explains the differences with the trajectory simulation.
  • 63
    • 21444450853 scopus 로고    scopus 로고
    • note
    • Equations s2.7d, s2.4d, and s2.5d in Refs. 53, 68, and 55, correspondingly.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.