SEPARATED ELECTRON PAIR MODEL FOR MOLECULES WITH LOCALIZED ELECTRONS$^{\ast}$
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Date
1964
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Using the ``strong orthogonality'' condition of Hurley, Lennard-Jones and $Pople^{1}$ one can construct a wave function of very simple properties. Recent $work^{2}$ tends to bear out the appropriateness of this model for certain molecules. The present work describes a procedure used to generate electron pair wave functions using the natural orbital form for the pairs. Results on Li H will be discussed.
Description
$^{\ast}$ Supported by the National Science Foundation. $^{1}$ A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople, Proc. Roy. Soc. (London) A 220, 446 (1953). Also J. M. Parks and R. G. Parr, J. Chem. Phys. 28, 335 (1958); R. McWeeny, Proc. Roy. Soc. (London), A 253, 242 (1960). $^{2}$ R. McWeeny and K. Ohno, Proc. Roy Soc. (London) A 225, 367 (1960); T. Allen and H. Shull, J. Phys. Chem. 66, 2281 (1962); A. Tsuchida and K. Ohno, J. Chem. Phys. $\beta$9, 600 (1963).
Author Institution: Department of Chemistry, Wayne State University
Author Institution: Department of Chemistry, Wayne State University