Relativistic Gaussian basis set calculations on one-electron ions with a nucleus of finite extent

The disadvantages of using Gaussian functions (GTOs) in SCF electronic structure calculations are well known. The difficulties associated with Gaussians are likely to be more severe in relativistic Dirac-Fock calculations. Relativistic effects are important for core electrons, whereas GTOs give a po...

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Bibliographic Details
Published in:Chemical physics letters 1985-11, Vol.121 (1), p.130-133
Main Authors: Ishikawa, Yasuyuki, Baretty, Reinaldo, Binning, R.C.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Corrections to electronic structure
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The disadvantages of using Gaussian functions (GTOs) in SCF electronic structure calculations are well known. The difficulties associated with Gaussians are likely to be more severe in relativistic Dirac-Fock calculations. Relativistic effects are important for core electrons, whereas GTOs give a poor description near the nucleus. By changing the boundary condition on the wavefunction at the origin, it may be possible to remove some of the difficulty. In calculations on O 7+ and Hg 79+ we explore the effect of replacing the point model of the atomic nucleus by a nucleus of finite size. We find that smaller basis expansions are required for the heavier nucleus in the finite-nucleus model.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(85)87169-4