SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔESCF = 0.8 kcal/mol and ΔEACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry