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Volumn 64, Issue 1-2, 1995, Pages 25-37

HCl acid ionization in water: A theoretical molecular modeling

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001869980     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/0167-7322(95)92818-V     Document Type: Article
Times cited : (140)

References (70)
  • 14
    • 84919200205 scopus 로고    scopus 로고
    • “Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations”, submitted to J. Am. Chem. Soc..
  • 19
    • 84919200204 scopus 로고    scopus 로고
    • D. Borgis and J. T. Hynes, “A Curve Crossing Approach to Proton Transfer Reactions in Solution”, to be submitted.
  • 24
    • 84946456214 scopus 로고
    • Hydrogen bonded complexes of HCl with CO, C2H2, C2H4, PH3, H2S, HCN, H2O and NH3
    • (1992) Molecular Physics , vol.77 , pp. 61
    • Bacskay1
  • 26
    • 84919200203 scopus 로고    scopus 로고
    • The degree to which this is also true for weaker acids will be discussed in Ref. 14.
  • 27
    • 84919200202 scopus 로고    scopus 로고
    • K. Ando and J. T. Hynes, to be submitted.
  • 51
    • 84856126271 scopus 로고
    • The collinear H + H2 reaction evaluated by S-matrix propagation along delves radial coordinate
    • (1980) Chemical Physics Letters , vol.74 , pp. 263
    • Roemelt1
  • 52
    • 84919200201 scopus 로고    scopus 로고
    • The potential curves displayed in Fig.4 are the representative ones. The solvent configurations for Figs.4(a) and (c) are sampled based on the average energetics from the Monte Carlo simulations.
  • 56
    • 84919200200 scopus 로고    scopus 로고
    • Hückel, Bernal and Fowler, and Conway et al. suggested that the proton transport in water is controled by the rotation of a water molecule. The rotational motion implied or indicated there is that of the proton accepting water molecule, and is different from that identified here.
  • 60
    • 84919200199 scopus 로고    scopus 로고
    • −1 ion, this will have to await calculations on the proton transport in water using the same potential functions.
  • 63
    • 84919200198 scopus 로고    scopus 로고
    • There are no experimental results on HCl ionization time scales for e.g. the first step (in view of our result, this is likely due to the strongly exothermic, nearly activationless character of the step). We hope however to report on the time scales for the analogous (weak acid) HF problem, where this situation is unlikely to arise, using the methods of Ref. 10.
  • 66
    • 84919200197 scopus 로고    scopus 로고
    • Hückel, Bernal and Fowler, and Conway et al. suggested that the proton transport in water is controled by the rotation of a water molecule. The rotational motion implied or indicated there is that of the proton accepting water molecule, and is different from that identified here.
  • 67
    • 84919200196 scopus 로고    scopus 로고
    • A. Staib and J. T. Hynes, work in progress.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.