Ab initio SCF and CI calculations on the barrier to internal rotation of 1,3-butadiene

1972

Ab initio SCF and CI calculations employing a set of gaussian lobe functions have been carried out for the ground and excited states of five geometrical C4H6-structures occurring in the course of rotation from cis-butadiene to the trans-isomer. The rotational potential curves are discussed for the ground and excited states. Particularly the potential curve of the lowest triplet state is considered in this connection thereby substantiating quantitatively the proposed mechanism for induced dimerisation of C4H6. Possible assignments of the lowest singlet excited states in trans-butadiene are discussed.