Configuration-Interaction Calculations for Small Pi Systems. II. The Benzyl and Linear Heptatriene Radicals
- 15 March 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (6), 3072-3074
- https://doi.org/10.1063/1.1673440
Abstract
The results of full CI calculation for the pi orbitals of benzyl and the linear polyene C7H9 are reported. The spin density on each carbon atom is calculated and compared with data available from other approximations. For benzyl the best agreement is with the empirical variant of the unrestricted Hartree–Fock method, while for the linear polyene our results show a definite trend of increasing positive spin densities towards the center of the polyene in agreement with valence bond calculations.Keywords
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