Theoretical Spectroscopic Study of Isopropyl Alcohol (CH₃-CHOH-CH₃)

Abstract

Abstract Accurate spectroscopic parameters of isopropyl alcohol, a volatile organic compound present on Earth and in extraterrestrial atmospheres, are provided. The work pursues the study of the far-infrared region, describing the distribution of the low-lying vibrational energy levels that can be populated at very low temperatures, having effects on the detectability and identification. The potential energy surface shows 27 almost equivalent minima producing 27 subcomponents of the levels due to tunneling effects. Computations have been performed using highly correlated ab initio calculations, accurate enough to distinguish between the rotational parameters of the two quasi-identical conformers gauche and trans. A variational procedure in three dimensions depending on three interacting internal rotations, the internal rotation of the two methyl groups and the internal rotation of the hydroxyl group, is employed to compute the energies. The 27 subcomponents of the ground vibrational state can be grouped into three series of nine energy levels located around 0.000, 1.693, and 81.927 cm −1 whose energy difference is due to the OH torsion effect. The nine subcomponents integrated in each series derive from the torsion of the two methyl groups. The computations reproduce accurately the available experimental data. New predicted properties can help the spectroscopic analysis of the rotational-vibrational spectra in the gas phase and further detections of vibrationally excited isopropyl alcohol.