A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

Abstract The electronic transition energies for formaldehyde, acetaldehyde and acetone were calculated via time-dependent density functional theory using a series of hybrid density functionals. The B3P86 functional was found to give the best agreement with the experimental values. The effect of basis set size on the calculated transition energies also was examined.