CNDO calculations on some small radicals containing phosphorus
- 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, 435-443
- https://doi.org/10.1039/f29726800435
Abstract
CNDO calculations have been performed, with geometry optimization, for a number of small inorganic radicals containing phosphorus. The optimized geometries and the calculated spin densities are compared with the available experimental results, particularly e.s.r. data.Keywords
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