Approximate exchange energy as a functional of the electron density. Light atoms

نویسندگان

  • M. Berrondo
  • A. Flores-Riveros
چکیده

We derive an expression for the exchange energy integral in terms of the density for the case of light atoms containing sand p electrons. We start from an approximate functional form of the density matrix for an electron cloud in the presence of an attractive nucleus. An important restriction to consider is the Pauli principle. A correction factor is included to account for the multipole expansion in an average way. The results we obtain. both for closed and open shel1s. are within a few percent of the exact exchange integral.

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تاریخ انتشار 2014