论文信息 - Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene

Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene

Interactions among sigma and pi electrons in the excited electronic states of the conjugated organic molecule s‐trans‐1,3‐butadiene have been investigated by means of ab initio CI calculations. The results are compared with ab initio CI calculations including π electrons only and also with various semiempirical CI calculations. It is found that the inclusion of σ electron excitations has an appreciable effect on the lowering of the energies of those excited states which are predominantly π electronic states.

I. Csizmadia | P. Clark

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