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Journal of Chemical Physics / Volume 89 / Issue 9

J. Chem. Phys. 89, 5787 (1988); http://dx.doi.org/10.1063/1.455554 (7 pages)

A local density‐functional study of the electron density distribution in the H2O dimer

M. P. C. M. Krijn and D. Feil

Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands

(Received 13 July 1987; accepted 28 July 1988)

Accurate local density‐functional calculations of the electron density distribution in the H2O dimer are performed and, in order to distinguish intramolecular charge shifts from intermolecular charge transfer, analyzed in terms of an expansion in atom‐centered multipole moments. The dependence on basis set and basis set superposition error of the electron density redistribution upon forming the hydrogen bonded complex has been examined. A model study reveals that only strong hydrogen bonds induce electron density redistributions large enough to be observable by means of x‐ray diffraction.

KEYWORDS and PACS

Keywords

DENSITY FUNCTIONAL METHOD, ELECTRON DENSITY, WATER, DIMERS, MOLECULAR CLUSTERS, HYDROGEN BONDS, ADDUCTS, ELECTRONIC STRUCTURE

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.455554

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

For access to fully linked references, you need to log in.
    The Hydrogen Bond, Recent Developments in Theory and Experiment, Vols. I, II and III edited by P. Schuster, G. Zundel, and C. Sandorfy (North-Holland, New York, 1976).

    A. E. Reed and F. Weinhold, J. Chem. Phys. 78, 4066 (1983JCPSA6000078000006004066000001).

    A. E. Reed, F. Weinhold, L. A. Curtiss, and D. J. Pochatko, J. Chem. Phys. 84, 5687 (1986JCPSA6000084000010005687000001).

    P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

    B. I. Dunlap, J. W. D. Conolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979JCPSA6000071000012004993000001).

    (a) A. D. Becke, J. Chem. Phys. 76, 6037 (1982JCPSA6000076000012006037000001)
    (b) 78, 4787 (1983JCPSA6000078000007004787000002).

    S. Dhar, A. Ziegler, D. G. Kanhere, and J. Callaway, J. Chem. Phys. 82, 868 (1985JCPSA6000082000002000868000001).

    P. E. Cade and W. M. Huo, J. Chem. Phys. 47, 614 (1967JCPSA6000047000002000614000001).

    W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956JCPSA6000024000006001139000001).

    T. R. Dyke and J. S. Muenter, J. Chem. Phys. 59, 3125 (1973JCPSA6000059000006003125000001).

    S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973JCPSA6000059000005002254000001).

    M. P. C. M. Krijn and D. Feil, J. Chem. Phys. 85, 319 (1986JCPSA6000085000001000319000001).

    H. D. Cohen and C. C. J. Roothaan, J. Chem. Phys. 43, S34 (1965JCPSA6000043000010000S34000001).

    T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977JCPSA6000066000002000498000001).


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