Dependence of the one-electron eigenvalues,, and the total energy,, on theparameter in the Hartree-Fock-Slater scheme for atoms
- 1 October 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 22 (4) , 1375-1382
- https://doi.org/10.1103/physreva.22.1375
Abstract
The dependence of the one-electron eigenvalues and the total energy on the value of the parameter in the Hartree-Fock-Slater (HFS) theory is considered. When the HFS wave function is used in the HFS Hamiltonian and in the Hartree-Fock Hamiltonian (HF) different trends occur. When the Latter correction to the wave function is used, different results are obtained. is lower when Latter's correction is not used, and is lower when it is used. Use of the of Gopinathan et al. given better ionization energies compared to experiment. No unique "best" can be chosen.
Keywords
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