Analytical Hartree-Fock electron densities for singly charged cations and anions |
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Authors: | Toshikatsu Koga Hisashi Matsuyama |
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Institution: | (1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan, JP |
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Abstract: | The Hartree-Fock (HF) electron density has an important property that it is identical to the unknown exact density to the
first order in the perturbation theory. We generate the spherically averaged HF electron density ρ(r) by using the numerical HF method for the singly charged 53 cations from Li+ to Cs+ and 43 anions from H− to I− in their ground state. The resultant density is then accurately fitted into an analytical function F(r), which is expressed by a linear combination of basis functions r
ni
exp(−ζ
i
r). The present analytical approximation F(r) has the following properties: (1) F(r) is nonnegative, (2) F(r) is normalized, (3) F(r) reproduces the HF moments <r
k
> (k=−2 to +6), (4) F(0) is equal to ρ(0), (5) F
′(0) satisfies the cusp condition and (6) F(r) has the correct exponential decay in the long-range asymptotic region. The present results together with our previous ones
for neutral atoms provide a compilation of accurate analytical approximations of the HF electron densities for all the neutral
and singly charged atoms with the number of electrons N≤54.
Received: 11 July 1997 / Accepted: 27 August 1997 |
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Keywords: | : Electron density Hartree-Fock Singly-charged atoms |
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