Theoretical Predictions of the Infrared and Raman Spectra of Some phosphorousContaining Simulants

摘要

We present calculations of the energies, the optimized geometries and thevibrational infrared frequencies of methylphosphonic acid and three of its esters, namely the dimethyl ester; diethyl ester and the diisopropyl ester. All computations are performed with the Gaussian 90 Program Package, utilizing the 3-21G and the 6-31G* basis sets. We compare the computed vibrational frequencies and the corresponding IR and Raman intensities with the experimental data and we derive two different sets of correction factors that should be applied either to the 3-21G or to the 6-31G* computed frequencies. IR, Phosphorous, Infrared spectra, Raman, Intensities, Correction factors, Simulants, Raman spectra.