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• W2951188994 startingPage "2344" @default.
• W2951188994 abstract "The reactions of OH with CS2, OCS, and 3SO and of 3O2 with CS2, SCSOH, and HOSO have been studied by optimizing minima and transition states with B3LYP/6-31+G(d) and carrying out higher-level ab initio calculations on fixed geometries. The combined calculations provide valuable insight into the mechanism for the atmospheric oxidation of CS2. The initial step is the formation of the SCSOH complex (1) which readily adds molecular oxygen to form the SC(OO)SOH complex (8). A key step is the oxygen atom transfer to the sulfur bearing the hydroxyl group which leads directly to OCS plus HOSO. The HOSO + 3O2 reaction has a near zero calculated activation barrier so generation of O2H + SO2 should proceed readily in the atmosphere." @default.
• W2951188994 created "2019-06-27" @default.
• W2951188994 creator A5042558079 @default.
• W2951188994 creator A5069190222 @default.
• W2951188994 date "2001-02-10" @default.
• W2951188994 modified "2023-09-26" @default.
• W2951188994 title "Ab Initio Study of the Atmospheric Oxidation of CS₂" @default.
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• W2951188994 doi "https://doi.org/10.1021/ja003421p" @default.
• W2951188994 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11456884" @default.
• W2951188994 hasPublicationYear "2001" @default.
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