Density functional theory and the computation of vibrational spectra of reactive organic species

Density functional calculations of the vibrational spectra of several react ive organic species have been computed. In all cases there was good agreeme nt between the calculated and observed spectra, and in several cases the de nsity functional calculations were found to be superior to those performed earlier with the MP2 method. These results further support the growing evid ence that the density functional method is reliable for highly unusual and reactive organic systems, including open shell systems.