d Orbitals in positive, neutral, and negative phosphorus atoms
- 1 January 1970
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc. A
- p. 1566-1569
- https://doi.org/10.1039/j19700001566
Abstract
SCF calculations using a limited Slater basis set have been carried out for the average value of the most stable term (as selected by Hund's rule) for the s2p2, sp3, s2pd, sp2d, and spd2, configurations of the positive phosphorus ion, for the s2p3, sp4, s2p2d, sp3d, s2pd2, sp2d2, and spd3 configurations of the neutral phosphorus atom, and for the s2p4, sp5, s2p3d, sp4d, s2p2d2, sp3d2, s2pd3, and spd4 configurations of the negative phosphorus ion. In accord with the literature, it is found that the radii of the 3d orbitals are much smaller when the electronic charge is decreased and when more electrons are promoted to d orbitals. The mean radii are correlated with the orbital energies for the d orbitals and the SCF results are presented for the 13 terms corresponding to the sp2d configuration of the positive phosphorus ion.Keywords
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