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-Plesset perturbation (MP2) methods using the D95V** basis set. Theoretical harmonic frequencies and absolute infrared intensities reproduce well the experimental infrared spectra of the Ar matrix isolated species. The revised assignment of the infrared spectra of monomeric 1-methyluracil isolated in Ar and N-2 matrices is presented. (C) 1997 Elsevier Science B.V.