Potential and Electron Affinity of Buckminsterfullerene

Improved treatment of long range electron-electron interaction 

In addition, comparison to solutions of the Hubbard and PPP models including electron correlation shows the VB wave function to be a more accurate initial approximation than the Hartree Fock solution at the correlation strengths likely to be encountered in realistic semiempirical models. In spite of the qualitative superiority of the VB wave function, systematic computational approaches to more accurate treatment of correlation are still most readily achieved when starting from the independent particle limit, but the correlated wave functions thus built up are likely to be interpretable in valence bond terms. 

Finally, the outlook for semiempirical pi electron models as useful tools for studying fullerenes is good. They are apparently capable of quite accurate predictions of molecular geometry, and there is reason for optimism that when properly parameterized they will be useful predictors of electronic properties as well. 

The support of this research by the Robert A. Welch Foundation is gratefully acknowledged. 

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