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Volumn 110, Issue 1, 1999, Pages 508-515

Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral "bucky-ice"

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EID: 0000902819     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478136     Document Type: Article
Times cited : (67)

References (51)
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    • Evidence for such five- and six-membered ring structures is also obtained from molecular dynamics simulations
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    • Evidence for such five- and six-membered ring structures is also obtained from molecular dynamics simulations: A. Geiger, P. Mausbach, and J. Schnitker, in, Water and Aqueous Solutions, edited by G. W. Neilson and J. E. Enderby (Adam Hilger, Bristol, UK, 1986), pp. 15-30.
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    • Detailed monomer charge balance obviously fails for three-coordinate (or other odd-coordinate) topologies, while a four-coordinate tetrahedral structure is known to have a random H-bond network structure, with essentially no correlation between the directions of H bonds on neighboring sites, as pointed out by
    • Detailed monomer charge balance obviously fails for three-coordinate (or other odd-coordinate) topologies, while a four-coordinate tetrahedral structure is known to have a random H-bond network structure, with essentially no correlation between the directions of H bonds on neighboring sites, as pointed out by L. Pauling, J. Am. Chem. Soc. 58, 1829 (1936).
    • (1936) J. Am. Chem. Soc. , vol.58 , pp. 1829
    • Pauling, L.1
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    • xv) parameters are 0.0434, 1.344, respectively; see Refs. 1 and 2.
    • xv) parameters are 0.0434, 1.344, respectively; see Refs. 1 and 2.
  • 19
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    • See, e.g.
    • See, e.g., F. H. Stillinger, Science 209, 451 (1980);
    • (1980) Science , vol.209 , pp. 451
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    • Oxford University Press, New York Chaps. 8, 9, and Ref. 12 below
    • G. A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997), Chaps. 8, 9, and Ref. 12 below.
    • (1997) An Introduction to Hydrogen Bonding
    • Jeffrey, G.A.1
  • 21
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    • G. A. Jeffrey, in Ref. 9, p. 143. Pentagonal elements occur in ices III, V, IX. Ice-V most resembles clathrate hydrate host lattices of the type studied here. It should be mentioned that even the structure of "ordinary" ice-I presents disordering problems that are not fully understood (G. A. Jeffrey, in Ref. 9, pp. 146-147)
    • G. A. Jeffrey, in Ref. 9, p. 143. Pentagonal elements occur in ices III, V, IX. Ice-V most resembles clathrate hydrate host lattices of the type studied here. It should be mentioned that even the structure of "ordinary" ice-I presents disordering problems that are not fully understood (G. A. Jeffrey, in Ref. 9, pp. 146-147).
  • 23
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    • G. A. Jeffrey, Ref. 9, Chap. 9
    • G. A. Jeffrey, Ref. 9, Chap. 9.
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    • See, however in edited by H. J. White, Jr., J. V. Sengers, D. B. Neumann, and J. C. Bellows (Begell House, New York
    • See, however, C. M. Sorensen, in Physical Chemistry of Aqueous Systems, edited by H. J. White, Jr., J. V. Sengers, D. B. Neumann, and J. C. Bellows (Begell House, New York, 1995), pp. 308-316.
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    • 20(5) to a solvent-separated ion pair, the latter being slightly the more favorable at this level
    • 20(5) to a solvent-separated ion pair, the latter being slightly the more favorable at this level.
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    • Ref. 12, p. 467
    • Ref. 12, p. 467;
  • 31
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    • G. A. Jeffrey, Ref. 9, p. 119f.
    • G. A. Jeffrey, Ref. 9, p. 119f.
  • 32
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    • 6(3D3A) motif (with pendant groups replacing the six "free" OH bonds) are ubiquitous elements of many known inclusion compounds, including hydroquinones, phenols, and related "hourglass" complexes;
    • 6(3D3A) motif (with pendant groups replacing the six "free" OH bonds) are ubiquitous elements of many known inclusion compounds, including hydroquinones, phenols, and related "hourglass" complexes;
  • 33
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    • see, e.g. in edited by J. L. Atwood, J. E. D. Davies, and D. D. MacNicol (Academic, London Chap. 1
    • see, e.g., D. D. MacNicol, in, Inclusion Compounds, edited by J. L. Atwood, J. E. D. Davies, and D. D. MacNicol (Academic, London, 1984), Vol. 2, Chap. 1;
    • (1984) Inclusion Compounds , vol.2
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  • 34
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    • G. A. Jeffrey, Ref. 9, pp. 157-160. Similar hexameric motifs appear prominently in the QCE liquid phase of methanol (M. Wendt, T. C. Farrar, and F. Weinhold, in preparation).
    • G. A. Jeffrey, Ref. 9, pp. 157-160. Similar hexameric motifs appear prominently in the QCE liquid phase of methanol (M. Wendt, T. C. Farrar, and F. Weinhold, in preparation).
  • 35
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    • h (isostructural with the hexagonal ZnS wurzite structure). The two forms of ice I are considered to be of very similar stability
    • h (isostructural with the hexagonal ZnS wurzite structure). The two forms of ice I are considered to be of very similar stability;
  • 36
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    • see Ref. 9, G. A. Jeffrey, pp. 141-146
    • see Ref. 9, G. A. Jeffrey, pp. 141-146.
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    • (α),T) no longer intersects the chosen P value beyond a specified T. Note that high-G metastable roots often interleave the roots of physical interest
    • (α),T) no longer intersects the chosen P value beyond a specified T. Note that high-G metastable roots often interleave the roots of physical interest.
  • 44
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    • in edited by F. Franks Plenum, New York
    • C. A. Angell, in Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1982), Vol. 7, pp. 1-81.
    • (1982) Water: A Comprehensive Treatise , vol.7 , pp. 1-81
    • Angell, C.A.1
  • 45
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    • The appearance of multiple closely spaced roots (separated by molar volumes of 0.1 mL or less) causes severe numerical difficulties. It is possible that the fusion curve intersects additional triple points at higher P involving these multiple roots, but this behavior was not investigated
    • The appearance of multiple closely spaced roots (separated by molar volumes of 0.1 mL or less) causes severe numerical difficulties. It is possible that the fusion curve intersects additional triple points at higher P involving these multiple roots, but this behavior was not investigated.
  • 47
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    • 8
    • 8.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.