INFRARED MATRIX-ISOLATION SPECTRA OF 1-METHYLURACIL REVISED ASSIGNMENT BASED ON THE HARTREE-FOCK AND POST-HARTREE-FOCK STUDIES

Ab initio calculations of the infrared spectra of 1-methyluracil have been carried out with the Hartree-Fock and the second order Moller-Ple sset perturbation (MP2) methods using the D95V* basis set. Theoretica l harmonic frequencies and absolute infrared intensities reproduce wel l the experimental infrared spectra of the Ar matrix isolated species. The revised assignment of the infrared spectra of monomeric 1-methylu racil isolated in Ar and N-2 matrices is presented. (C) 1997 Elsevier Science B.V.