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Title
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Local energy equation for two-electron atoms and relation between kinetic energy and electron densities
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Author
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Abstract
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| In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density rho(r) at the same point then emerges. The same approach is applied to the Hookean atom, in which the two electrons repel with Coulombic energy e(2)/r(12), with r(12) the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (C) 2003 American Institute of Physics. |
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Language
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English
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Source (journal)
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The journal of chemical physics. - New York, N.Y.
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Publication
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New York, N.Y.
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2003
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ISSN
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0021-9606
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DOI
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10.1063/1.1559914
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Volume/pages
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118
:15
(2003)
, p. 6846-6851
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ISI
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000181945200015
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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