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>Configurationhyphen;Interaction Calculations for Small Pi Systems. IV. Spin and Charge Densities of Various Heteromolecules
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Configurationhyphen;Interaction Calculations for Small Pi Systems. IV. Spin and Charge Densities of Various Heteromolecules
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机译：Configurationhyphen;Interaction Calculations for Small Pi Systems. IV. Spin and Charge Densities of Various Heteromolecules
The spin and charge densities of a number of substituted benzene heteromolecules are calculated by full configuration interaction. The results are compared with those calculated by Huuml;ckel theory and are found to be qualitatively in agreement. The significance of the near degeneracy of the Huuml;ckel molecular orbitals is discussed. Two types of substituted benzenes are considered, the electropositive aza substitution and the electronegative methyl substitution. Particular consideration is given to the positive and negative ions.
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