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Volumn 98, Issue 9, 1993, Pages 7361-7374

A quantum molecular-dynamics study of proton-transfer reactions along asymmetrical H bonds in solution

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Indexed keywords


EID: 0000044605     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.464727     Document Type: Article
Times cited : (165)

References (72)
  • 37
    • 85038132483 scopus 로고    scopus 로고
    • with respect to the original potential, we have omitted the direct attractive interaction between A and B. This term brings only minor modifications to the strong attractive contribution already contained in Eq. (2)
  • 39
    • 85038130754 scopus 로고    scopus 로고
    • The charge switching function is taken independent of R for simplicity. The total charge distribution of the complex is still function of R through the position of the partial charges on A and B
  • 60
    • 85038131603 scopus 로고    scopus 로고
    • This expression of the solvent activation energy is not strictly correct in the adiabatic limit: In this case, [formula omitted] does not correspond exactly to the maximum of the ground-state adiabatic curve. The distinction is not important however for proton-transfer reactions, since the coupling remains always small, even in the adiabatic limit (C<1 kcal/mol). On the other hand, this effect is, in principle, corrected by the dynamical prefactor [formula omitted] in the exact rate formula (18).
  • 63
    • 85038140621 scopus 로고    scopus 로고
    • The value of α is a little bit too large with respect to previous estimations ([formula omitted] see, e.g., Ref. 11). This appears as a drawback of the Lippincott-Schroeder functional adopted in this work, which seems to overestimate the variation of the coupling with R, as well as the stiffness of the potential along R. The important point, however, is that the basic physical trends are reproduced correctly
  • 71
    • 85038145925 scopus 로고    scopus 로고
    • In the curve-crossing perspective, the knowledge of the classical free energy surface leads to a convenient definition of the diabatic states, but it is not a necessary input


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.