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 v electrons only and also with various semiempirical CI calculations. It is found that the inclusion of a electron excitations has an appreciable effect on the lowering of the energies of those excited states which are predominantly π electronic states.
|Number of pages||5|
|Journal||The Journal of Chemical Physics|
|Publication status||Published - dec. 1 1972|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry