Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals
2010 Wiley Periodicals, Inc..
The multiple-channel reactions OH + CH(3)SCH(3) → products, CF(3) + CH(3)SCH(3) → products, and CH(3) + CH(3)SCH(3) → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for eight reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling contribution over the temperature range 200-3000 K. The total rate constants are in good agreement with the available experimental data and the three-parameter expressions k(1) = 4.73 × 10(-16)T(1.89) exp(-662.45/T), k(2) = 1.02 × 10(-32)T(6.04) exp(933.36/T), k(3) = 3.98 × 10(-35)T(6.60) exp(660.58/T) (in unit of cm(3) molecule(-1) s(-1)) over the temperature range of 200-3000 K are given. Our calculations indicate that hydrogen abstraction channels are the major channels and the others are minor channels over the whole temperature range.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2010 |
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| Erschienen: |
2010 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:31 |
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| Enthalten in: |
Journal of computational chemistry - 31(2010), 15 vom: 30. Nov., Seite 2794-803 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Zhang, Hui [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 21.12.2010 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
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| doi: |
10.1002/jcc.21572 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 100 | 1 | |a Zhang, Hui |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals |
| 264 | 1 | |c 2010 | |
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| 500 | |a Date Revised 21.11.2013 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 2010 Wiley Periodicals, Inc. | ||
| 520 | |a The multiple-channel reactions OH + CH(3)SCH(3) → products, CF(3) + CH(3)SCH(3) → products, and CH(3) + CH(3)SCH(3) → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for eight reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling contribution over the temperature range 200-3000 K. The total rate constants are in good agreement with the available experimental data and the three-parameter expressions k(1) = 4.73 × 10(-16)T(1.89) exp(-662.45/T), k(2) = 1.02 × 10(-32)T(6.04) exp(933.36/T), k(3) = 3.98 × 10(-35)T(6.60) exp(660.58/T) (in unit of cm(3) molecule(-1) s(-1)) over the temperature range of 200-3000 K are given. Our calculations indicate that hydrogen abstraction channels are the major channels and the others are minor channels over the whole temperature range | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 7 | |a Fluorocarbons |2 NLM | |
| 650 | 7 | |a Gases |2 NLM | |
| 650 | 7 | |a Sulfuric Acid Esters |2 NLM | |
| 650 | 7 | |a methyl radical |2 NLM | |
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| 650 | 7 | |a Hydroxyl Radical |2 NLM | |
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| 650 | 7 | |a Hydrogen |2 NLM | |
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| 650 | 7 | |a dimethyl sulfate |2 NLM | |
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| 700 | 1 | |a Zhang, Gui-Ling |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Jing-Yao |e verfasserin |4 aut | |
| 700 | 1 | |a Sun, Miao |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Bo |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Ze-Sheng |e verfasserin |4 aut | |
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