Electronic structure of some simple third-row hydrides and fluorides
- 1 January 1976
- 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. 72, 388-397
- https://doi.org/10.1039/f29767200388
Abstract
The total energy of krypton is minimised by varying the length of the Stewart expansion of each atomic orbital in order of increasing orbital energy. The resultant optimal basis gives improved estimates of total and orbital energies for the atoms Ga–Br. When tested in a molecular environment of simple hydrides and fluorides, good values for ionisation potentials and most one-electron properties are obtained. The compatibility of this basis with best atom bases, and the assignment of the photo-electron spectrum of GeF4 are critically discussed.Keywords
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