Electronic spectra of 1,4-cyclohexadiene and 1,3-cyclohexadiene: a combined experimental and theoretical investigation

Research was conducted to examine the electronically excited states of the two isomers 1,3 and 1,4-cycloohexadiene using multiconfigurational second-order perturbation theory with extended ANO-type basis sets. New optical and resonant-enhanced multiphoton ionization spectra of 1,3-CHD were calculated and analyzed. Computed and experimental vertical transition energy results were in excellent agreement.