title: Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs.
abstract: The low temperature spectra of the detectable species methyl hydroperoxide (CH3OOH) and three sulfur analogs, the two isomers of methanesulfenic acid (CH3SOH and CH3OSH) and the methyl hydrogen disulfide (CH3SSH), are predicted from highly correlated ab initio methods (CCSD(T) and CCSD(T)-F12). Rotational parameters, anharmonic frequencies, torsional energy barriers, torsional energy levels, and their splittings are provided. Our computed parameters should help for the characterization and the identification of these organic compounds in laboratory and in the interstellar medium.
authors.affiliation: Departamento de Química y Física Teóricas, Instituto de Estructura de la Materia, IEM-C.S.I.C., Serrano 121, Madrid 28006, Spain.
authors.forename: S
authors.initials: S
authors.lastname: Dalbouha
authors.affiliation: Departamento de Química y Física Teóricas, Instituto de Estructura de la Materia, IEM-C.S.I.C., Serrano 121, Madrid 28006, Spain.
authors.forename: M L
authors.initials: ML
authors.lastname: Senent
authors.affiliation: LS3ME-Équipe de Chimie Théorique et Modélisation, Faculté des Sciences, Université Mohamed V-Agdal, Rabat, Morocco.
authors.forename: N
authors.initials: N
authors.lastname: Komiha