Slater functions for Y to Cd atoms by the distance between subspaces
Journal Article
·
· Journal of Solid State Chemistry
- Universidad Autonoma de Madrid (Spain)
Slater functions for the atoms Y-Cd have been formulated by the distance between subspaces method. Basis sets proposed here are single- and double-zeta size and have been constructed using numerical Hartree-Fock functions as reference. A comparative study with Clementi and Roetti basis sets of the same size has been carried out, obtaining a uniform criterion for the behavior of the series of atoms Y-Cd when the number of d electrons is varied. The new basis sets provide a better simulation of some atomic properties and appear to be appropriate for molecular and solid state calculations.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 146470
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 2 Vol. 116; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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