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Journal of Chemical Physics / Volume 88 / Issue 4

J. Chem. Phys. 88, 2554 (1988); http://dx.doi.org/10.1063/1.454034 (4 pages)

Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities

Max Berkowitz and Robert G. Parr

Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514

(Received 29 June 1987; accepted 7 October 1987)

Hardness and softness kernels η(r,r′) and s(r,r′) are defined for the ground state of an atomic or molecular electronic system, and the previously defined local hardness and softness η(r) and s(r) and global hardness and softness η and S are obtained from them. The physical meaning of s(r), as a charge capacitance, is discussed (following Huheey and Politzer), and two alternative ‘‘hardness’’ indices are identified and briefly discussed.

KEYWORDS and PACS

Keywords

ELECTRONIC STRUCTURE, DENSITY FUNCTIONAL METHOD, ELECTRON DENSITY, CHARGE DISTRIBUTION, ATOMS, MOLECULES

PACS

  • 31.10.+z

    Theory of electronic structure, electronic transitions, and chemical binding

  • 31.15.E-

    Density-functional theory

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.454034

PUBLICATION DATA

ISSN

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

For access to fully linked references, you need to log in.
    R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978JCPSA6000068000008003801000001).

    S. K. Ghosh and M. Berkowitz, J. Chem. Phys. 83, 2976 (1985JCPSA6000083000006002976000001).

    J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).

    P. Politzer, J. Chem. Phys. 86, 1072 (1987JCPSA6000086000002001072000001).

    G. S. Handler and N. March, J. Chem. Phys. 63, 438 (1975JCPSA6000063000001000438000001), Eq. (11).


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