Abstract
The localization properties of π-electrons in alternant and nonalternant hydrocarbons are investigated by calculating the mean-square deviation corr of the electronic charge at the ith π-centre in the correlated ground state |Ψcorr> The interatomic π-correlations are determined by the method of the local approach (LA) in the framework of a zero differential overlap (ZDO) model-Hamiltonian supplemented by the tight-binding approximation. The necessary integrals are calculated parameter-free, i.e. ab initio, in a Slater-type basis. Comparison of the corr numbers with the charge fluctuations predicted in the independent-particle picture |ΨSCF> allows for the definition of correlation-strength parameters Δ i , Σ i which measure the many-particle character of π-bonding. It is demonstrated that electronic correlations are sizeable in the π-network of hydrocarbons. This is also valid for conjugated polyenes and cyclic (4n + 2) systems. The π-electron localization exceeds throughout th...
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