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Volumn 109, Issue 2, 1998, Pages 367-372

Quantum cluster equilibrium theory of liquids: General theory and computer implementation

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EID: 0000808323     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476573     Document Type: Article
Times cited : (149)

References (68)
  • 1
    • 0003914038 scopus 로고    scopus 로고
    • Oxford University Press, New York Chap. 6. While it is generally recognized that empirical potential parameters incorporate some aspects of the actual cooperative energetics in an average sense (as indicated by their unrealistic values for dimers), it is evident that such "renormalized" linear parameters cannot fully represent the effects of truly nonlinear behavior
    • G. A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997), Chap. 6. While it is generally recognized that empirical potential parameters incorporate some aspects of the actual cooperative energetics in an average sense (as indicated by their unrealistic values for dimers), it is evident that such "renormalized" linear parameters cannot fully represent the effects of truly nonlinear behavior.
    • (1997) An Introduction to Hydrogen Bonding
    • Jeffrey, G.A.1
  • 6
    • 0007300031 scopus 로고    scopus 로고
    • J. I. Brauman, Science 271, 889 (1996); special "Clusters" issue;
    • (1996) Science , vol.271 , pp. 889
    • Brauman, J.I.1
  • 8
    • 0000002017 scopus 로고
    • See, e.g., the special "Van der Waals Clusters" journal issues:
    • See, e.g., the special "Van der Waals Clusters" journal issues: J. Michl, Chem. Rev. 88, 813 (1988);
    • (1988) Chem. Rev. , vol.88 , pp. 813
    • Michl, J.1
  • 13
    • 22244440869 scopus 로고    scopus 로고
    • See, e.g., Jeffrey, Ref. 1, p. 136
    • See, e.g., Jeffrey, Ref. 1, p. 136;
  • 14
    • 0011324494 scopus 로고
    • edited by F. Franks Plenum, New York
    • H. S. Frank, Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1, p. 515.
    • (1972) Water: A Comprehensive Treatise , vol.1 , pp. 515
    • Frank, H.S.1
  • 15
    • 0001410777 scopus 로고
    • Leading examples of this tradition (and the associated "clathrate" picture) include in edited by D. Hadzi and H. W. Thompson Pergamon, New York
    • Leading examples of this tradition (and the associated "clathrate" picture) include: L. Pauling, in Hydrogen Bonding, edited by D. Hadzi and H. W. Thompson (Pergamon, New York, 1959), pp. 1-6;
    • (1959) Hydrogen Bonding , pp. 1-6
    • Pauling, L.1
  • 18
    • 0001687765 scopus 로고
    • in edited by F. Franks Plenum, New York
    • E. Walrafen, in Water: A Comprehensive Treatise, Vol. 1, edited by F. Franks (Plenum, New York, 1972), p. 151;
    • (1972) Water: A Comprehensive Treatise , vol.1 , pp. 151
    • Walrafen, E.1
  • 41
    • 0002775934 scopus 로고
    • For discussion of frequently used potentials (SPC, ST2, TIP3P, etc.), see, e.g. in edited by B. Pullman Reidel, Dordrecht
    • For discussion of frequently used potentials (SPC, ST2, TIP3P, etc.), see, e.g., H. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), pp. 331-342;
    • (1981) Intermolecular Forces , pp. 331-342
    • Berendsen, H.C.1    Postma, J.P.M.2    Van Gunsteren, W.F.3    Hermans, J.4
  • 45
    • 22244452723 scopus 로고    scopus 로고
    • Leach, Ref. 2, Sec. 3.12
    • Leach, Ref. 2, Sec. 3.12.
  • 46
    • 4243492437 scopus 로고
    • This is closely related to the Stillinger-Weber picture:
    • This is closely related to the Stillinger-Weber picture: F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982).
    • (1982) Phys. Rev. A , vol.25 , pp. 978
    • Stillinger, F.H.1    Weber, T.A.2
  • 47
    • 0003527976 scopus 로고
    • Harper & Row, New York The notation and terminology of this book are closely followed throughout the present work
    • D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976). The notation and terminology of this book are closely followed throughout the present work.
    • (1976) Statistical Mechanics
    • McQuarrie, D.A.1
  • 50
    • 0003438540 scopus 로고
    • The current QCE program employs the ESURF variant of the GEPOL algorithm, with standard van der Waals radii from Cornell University Press, Ithaca, NY
    • The current QCE program employs the ESURF variant of the GEPOL algorithm, with standard van der Waals radii from L. Pauling, Nature of the Chemical Bond (Cornell University Press, Ithaca, NY, 1960), p. 257 ff.
    • (1960) Nature of the Chemical Bond
    • Pauling, L.1
  • 52
    • 22244486080 scopus 로고    scopus 로고
    • note
    • As mentioned above, Hartree-Fock calculations should also be corrected for neglect of electron correlation. Extensions of the present cluster model to higher ab initio and density functional levels are described in QCE applications cited in Sec. VI.
  • 54
    • 22244452401 scopus 로고    scopus 로고
    • QCE 1.0. F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1998)
    • QCE 1.0. F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1998).
  • 57
    • 22244444570 scopus 로고    scopus 로고
    • note
    • In Eq. (31), the i-summation runs over the monomer types contained in cluster i, while the k-summation runs over all monomer types in the system.


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