The Journal of chemical physics, 2015-02, Vol.142 (7), p.074304-074304
2015
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Details
- Autor(en) / Beteiligte
- Titel
- Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs
- Ist Teil von
- The Journal of chemical physics, 2015-02, Vol.142 (7), p.074304-074304
- Ort / Verlag
- United States: American Institute of Physics
- Erscheinungsjahr
- 2015
- Quelle
- AIP Journals
- Beschreibungen/Notizen
- 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.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0021-9606eISSN: 1089-7690DOI: 10.1063/1.4907941Titel-ID: cdi_osti_scitechconnect_22416146
- Format
- –
- Schlagworte
- Analogs, Anharmonicity, DISULFIDES, ENERGY LEVELS, HYDROGEN, HYDROGEN PEROXIDE, HYDROPEROXY RADICALS, INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY, Interstellar chemistry, Interstellar matter, ISOMERS, Low temperature, ORGANIC ACIDS, Organic compounds, Parameter identification, SULFUR, TEMPERATURE DEPENDENCE, Torsion