dc.contributor.author | Karakus, N | |
dc.contributor.author | Ozkan, R | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:22:06Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:22:06Z | |
dc.date.issued | 2005 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.theochem.2004.10.075 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/10993 | |
dc.description | WOS: 000230328200007 | en_US |
dc.description.abstract | Weakly bound reactant and product complexes in the hydrogen abstraction reactions of the hydroxyl radical-water complex (OH-H2O) with CH4, C2H6, and C3H8 were investigated with ab initio molecular orbital methods. Molecular structures of the complexes and the transition states were optimized at the UB3LYP level for the reactions of a hydroxyl radical-water complex with a series of hydrocarbons. (c) 2004 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.theochem.2004.10.075 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | hydroxyl radical | en_US |
dc.subject | atmospheric chemistry | en_US |
dc.subject | radical-molecule complexes | en_US |
dc.subject | hydrogen atom abstraction | en_US |
dc.subject | ab initio | en_US |
dc.subject | transition state | en_US |
dc.title | Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane) | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | en_US |
dc.contributor.department | Cumhuriyet Univ, Dept Chem, Fac Sci & Arts, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 724 | en_US |
dc.identifier.issue | 01.Mar | en_US |
dc.identifier.endpage | 44 | en_US |
dc.identifier.startpage | 39 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |