The Far-Infrared Spectrum of Methoxymethanol (CH-O-CHOH): A Theoretical Study.

Methoxymethanol (CHOCHOH), an oxygenated volatile organic compound of low stability detected in the interstellar medium, represents an example of nonrigid organic molecules showing various interacting and inseparable large-amplitude motions. The species discloses a relevant coupling among torsional modes, strong enough to prevent complete assignments using effective Hamiltonians of reduced dimensionality. Theoretical models for rotational spectroscopy can improve if they treat three vibrational coordinates together.

Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH-CO-OOH): study of the far infrared region.

Peroxyacetic acid, a non-rigid oxygenated organic molecule which acts in the atmosphere as a reservoir of HO and RO radicals, is studied using highly correlated methods with the aim of its spectroscopic characterization in the gas phase. The study focuses on the far infrared region providing reliable rovibrational parameters such as energy levels and splittings. The molecule presents three conformers that inter-convert by internal rotation, drawing a potential energy surface of 12 minima.