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dc.date.accessioned 2006-11-16T19:58:59Z
dc.date.accessioned 2006-11-16T19:58:59Z
dc.date.available 2006-11-16T19:58:59Z
dc.date.available 2006-11-16T19:58:59Z
dc.date.issued 2006-08
dc.date.issued 2006-08
dc.identifier.citation Aloisio, Simone. Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals. Chemical Physics (2006), 326(2-3), 335-343. en
dc.identifier.citation Aloisio, Simone. Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals. Chemical Physics (2006), 326(2-3), 335-343. en
dc.identifier.issn 0301-0104
dc.identifier.issn 0301-0104
dc.identifier.uri http://hdl.handle.net/10139/246
dc.identifier.uri http://hdl.handle.net/10139/246
dc.description.abstract Structures and energies of complexes of dimethyl sulfide (DMS) with hydroxyl (OH) and hydroperoxyl (HO2) radicals have been studied using ab initio and density functional theory. Two isomers of the complex between OH and DMS were found, one dipole-dipole complex and one 3e-/2c complex. The binding energies (D0) of these two complexes have been found to be consistent with previous studies. This is the first reported study of the complex between DMS and HO2. One structure was found for this complex, and the binding energy (D0) has been determined to be 9.0 kcal mol-1 using the fully optimized MP2/6-311++G(3df,3pd) level of theory. Vibrational and rotational constants are also presented for all of complexes calculated. Thermodynamic parameters and equilibrium constants for the formation of these complexes from the monomers have been calculated. The results have been related to laboratory experiments studying these reactions, and some implications to oxidation of DMS in the atmosphere have been discussed. en
dc.description.abstract Structures and energies of complexes of dimethyl sulfide (DMS) with hydroxyl (OH) and hydroperoxyl (HO2) radicals have been studied using ab initio and density functional theory. Two isomers of the complex between OH and DMS were found, one dipole-dipole complex and one 3e-/2c complex. The binding energies (D0) of these two complexes have been found to be consistent with previous studies. This is the first reported study of the complex between DMS and HO2. One structure was found for this complex, and the binding energy (D0) has been determined to be 9.0 kcal mol-1 using the fully optimized MP2/6-311++G(3df,3pd) level of theory. Vibrational and rotational constants are also presented for all of complexes calculated. Thermodynamic parameters and equilibrium constants for the formation of these complexes from the monomers have been calculated. The results have been related to laboratory experiments studying these reactions, and some implications to oxidation of DMS in the atmosphere have been discussed. en
dc.format.extent 476394 bytes
dc.format.extent 476394 bytes
dc.format.mimetype application/pdf
dc.format.mimetype application/pdf
dc.language.iso en_US en
dc.language.iso en_US en
dc.publisher Elsevier en
dc.publisher Elsevier en
dc.subject Molecular structure en
dc.subject Molecular rotation en
dc.subject Binding energy en
dc.subject Cluster structure en
dc.subject Equilibrium constant en
dc.subject Molecular vibration en
dc.subject Radicals, properties en
dc.subject Molecular structure en
dc.subject Molecular rotation en
dc.subject Binding energy en
dc.subject Cluster structure en
dc.subject Equilibrium constant en
dc.subject Molecular vibration en
dc.subject Radicals, properties en
dc.title Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals en
dc.title Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals en
dc.type Postprint en
dc.type Postprint en
dc.contributor.csuciauthor Aloisio, Simone en
dc.contributor.csuciauthor Aloisio, Simone en


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