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1
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0003914038
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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.
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An Introduction to Hydrogen Bonding
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Jeffrey, G.A.1
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A. R. Leach, Molecular Modelling, Principles and Applications (Addison Wesley Longman, Essex, England, 1996), Chap. 6.
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Brauman, J.I.1
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8
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0000002017
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See, e.g., the special "Van der Waals Clusters" journal issues:
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See, e.g., the special "Van der Waals Clusters" journal issues: J. Michl, Chem. Rev. 88, 813 (1988);
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(1988)
Chem. Rev.
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Michl, J.1
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22244440869
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See, e.g., Jeffrey, Ref. 1, p. 136
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See, e.g., Jeffrey, Ref. 1, p. 136;
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14
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0011324494
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edited by F. Franks Plenum, New York
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H. S. Frank, Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1, p. 515.
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Water: A Comprehensive Treatise
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Frank, H.S.1
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15
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0001410777
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Leading examples of this tradition (and the associated "clathrate" picture) include in edited by D. Hadzi and H. W. Thompson Pergamon, New York
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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;
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(1959)
Hydrogen Bonding
, pp. 1-6
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Pauling, L.1
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18
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0001687765
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in edited by F. Franks Plenum, New York
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E. Walrafen, in Water: A Comprehensive Treatise, Vol. 1, edited by F. Franks (Plenum, New York, 1972), p. 151;
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Water: A Comprehensive Treatise
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Walrafen, E.1
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E. Clementi, W. Kolos, G. C. Lie, and G. Ranghino, Int. J. Quantum Chem. 17, 377 (1980);
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Clementi, E.1
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J. F. Gaw, Y. Yamaguchi, M. A. Vincent, and H. F. Schaefer III, J. Am. Chem. Soc. 106, 3133 (1984);
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P. Seiler, G. R. Weisman, E. D. Glendening, F. Weinhold, V. B. Johnson, and J. D. Dunitz, Angew. Chem. Int. Ed. Engl. 26, 1175 (1987);
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Dunitz, J.D.6
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VCH, New York
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K. B. Lipkowitz and D. B. Boyd, Reviews in Computational Chemistry (VCH, New York, 1991), Vol. 2, pp. 165-218;
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Lipkowitz, K.B.1
Boyd, D.B.2
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Springer, Berlin
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P. L. Huyskens, W. A. P. Luck, and T. Zeegers-Huyskens, Intermolecular Forces (Springer, Berlin, 1991), pp. 251-280;
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Intermolecular Forces
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Huyskens, P.L.1
Luck, W.A.P.2
Zeegers-Huyskens, T.3
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0030569647
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J. D. Cruzan, L. B. Braly, Kun Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996).
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Brown, M.G.4
Loeser, J.G.5
Saykally, R.J.6
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41
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0002775934
-
-
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;
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Intermolecular Forces
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Berendsen, H.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
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0004016501
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W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983);
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Jorgensen, W.L.1
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45
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22244452723
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Leach, Ref. 2, Sec. 3.12
-
Leach, Ref. 2, Sec. 3.12.
-
-
-
-
46
-
-
4243492437
-
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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).
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(1982)
Phys. Rev. A
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Stillinger, F.H.1
Weber, T.A.2
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47
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0003527976
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Harper & Row, New York The notation and terminology of this book are closely followed throughout the present work
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D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976). The notation and terminology of this book are closely followed throughout the present work.
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(1976)
Statistical Mechanics
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McQuarrie, D.A.1
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48
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0004133516
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Gaussian, Inc., Pittsburgh, PA
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GAUSSIAN 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
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(1995)
GAUSSIAN 94
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
50
-
-
0003438540
-
-
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
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Pauling, L.1
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84873055189
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Ab Initio Molecular Orbital Theory
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Radom, L.2
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Pople, J.A.4
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52
-
-
22244486080
-
-
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
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22244452401
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QCE 1.0. F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1998)
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QCE 1.0. F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1998).
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56
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0004161838
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Cambridge University Press, New York
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W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, New York, 1988).
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Numerical Recipes
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Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
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57
-
-
22244444570
-
-
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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62
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22244449718
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