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Title

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

AuthorsDalbouha, S. ; Senent, María Luisa ; Komiha, N.
Issue Date18-Feb-2015
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 142: 074304 (2015)
Abstract© 2015 AIP Publishing LLC. 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.
Description9 pags.; 3 figs.; 6 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.4907941
URIhttp://hdl.handle.net/10261/130188
DOI10.1063/1.4907941
Identifiersdoi: 10.1063/1.4907941
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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