SCF LCAO MO calculations for the iso-electronic series ClO
4
−
, SO
4
2−
, and PO
4
3− |
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Authors: | Helge Johansen |
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Institution: | 1. Department of Chemical Physics, The Technical University of Denmark, DTH 206, 2800, Lyngby, Denmark
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Abstract: | Ab initio SCF LCAO MO calculations have been performed for the ground states of the perchlorate, sulphate and phosphate ions. The basis sets used consisted of contracted gaussian-type orbitals having 12s, 10p and 2d-type primitive functions on the central atoms and 10s and 6p-type functions on the oxygens. The results are thought to be nearly at the Hartree-Fock limit. |
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Keywords: | |
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