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Computation of Coulomb and exchange radial intracule densities
- Source :
- Chemical Physics Letters; November 1999, Vol. 313 Issue: 1-2 p271-278, 8p
- Publication Year :
- 1999
-
Abstract
- The computation of the Coulomb and exchange components J(u) and K(u), respectively, of the Hartree–Fock radial intracule density within the PRISM approach is discussed. Formulae are presented for the even-origin derivatives of these quantities and for the even-order moments of J(u). For molecular systems, we demonstrate that J(u) has, as expected, long-range nature comparable with the molecular extent but, in contrast, that K(u) is relatively short-range, with delocalisation effects providing additional structure and enhancing the range of the intracule.
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 313
- Issue :
- 1-2
- Database :
- Supplemental Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Periodical
- Accession number :
- ejs2449760
- Full Text :
- https://doi.org/10.1016/S0009-2614(99)00935-5