Ab initio calculations in extended bases, and localized orbital calculations of the bonding in SO2 and PF3
- 1 January 1972
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 68, 114-120
- https://doi.org/10.1039/f29726800114
Abstract
The electronic structures of SO2 and PF3 are discussed using the results of ab initio calculations in a double zeta basis of Slater type orbitals including sulphur and phosphorus 3d functions. A comparison is made with the results from single zeta calculations. The bonding and d orbital participation are discussed by transforming the SCF—MOs to localized orbitals.Keywords
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