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Comparison of Methods for Computing Bond Orders and Electron Densities
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1.C. A. Coulson, Valence (Clarendon Press, Oxford, 1952).
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10.Although this method has been applied to molecules with heteroatoms in the conjugated system [Coulson and Crawford, J. Chem. Soc. 2052 (1953);
10.Crawford, ibid. 2061 (1953)] this can be only an approximation. The LCAO coefficients, Crj, employed in the various operations mentioned above are obtained from a secular determinant transformed into a simple form by substitution of the variables. When heteroatom parameters are present in the determinant, and the overlap integrals are included, this transformation can no longer be effected since the transformed parameter cannot be simply expressed in terms of but must contain the eigenvalue explicitly, i.e., the determinant contains elements such as instead of elements such as . The approximation consists in equating and Unpublished work at this laboratory suggests that this approximation is quite good.
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