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Title: Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs

The low temperature spectra of the detectable species methyl hydroperoxide (CH{sub 3}OOH) and three sulfur analogs, the two isomers of methanesulfenic acid (CH{sub 3}SOH and CH{sub 3}OSH) and the methyl hydrogen disulfide (CH{sub 3}SSH), 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:
;  [1] ;  [2]
  1. Departamento de Química y Física Teóricas, Instituto de Estructura de la Materia, IEM-C.S.I.C., Serrano 121, Madrid 28006 (Spain)
  2. LS3ME-Équipe de Chimie Théorique et Modélisation, Faculté des Sciences, Université Mohamed V—Agdal, Rabat (Morocco)
Publication Date:
OSTI Identifier:
22416146
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DISULFIDES; ENERGY LEVELS; HYDROGEN; HYDROGEN PEROXIDE; HYDROPEROXY RADICALS; ISOMERS; ORGANIC ACIDS; SULFUR; TEMPERATURE DEPENDENCE