Z.D.O. Hartree-Fock calculation of the spin density distributions in some aza-hydrocarbon radical ions
- 1 January 1966
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Transactions of the Faraday Society
- Vol. 62, 3273-3276
- https://doi.org/10.1039/tf9666203273
Abstract
The spin density distributions in three aza-hydrocarbon radical ions have been calculated using three refined molecular orbital methods, using the P.P.P. approximations to calculate the integrals. The results agree well with experiment, and a new assignment of the coupling constants in one of the ions is proposed.Keywords
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