| pubmed-article:20623699 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:20623699 | lifeskim:mentions | umls-concept:C0443286 | lld:lifeskim |
| pubmed-article:20623699 | lifeskim:mentions | umls-concept:C0302912 | lld:lifeskim |
| pubmed-article:20623699 | lifeskim:mentions | umls-concept:C0039778 | lld:lifeskim |
| pubmed-article:20623699 | pubmed:issue | 15 | lld:pubmed |
| pubmed-article:20623699 | pubmed:dateCreated | 2010-9-14 | lld:pubmed |
| pubmed-article:20623699 | pubmed:abstractText | 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. | lld:pubmed |
| pubmed-article:20623699 | pubmed:language | eng | lld:pubmed |
| pubmed-article:20623699 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:20623699 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:20623699 | pubmed:month | Nov | lld:pubmed |
| pubmed-article:20623699 | pubmed:issn | 1096-987X | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:XuN ZNZ | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:ZhangHuiH | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:LiuJing-YaoJY | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:LiZe-ShengZS | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:SunMiaoM | lld:pubmed |
| pubmed-article:20623699 | pubmed:author | pubmed-author:ZhangGui-Ling... | lld:pubmed |
| pubmed-article:20623699 | pubmed:copyrightInfo | 2010 Wiley Periodicals, Inc. | lld:pubmed |
| pubmed-article:20623699 | pubmed:issnType | Electronic | lld:pubmed |
| pubmed-article:20623699 | pubmed:day | 30 | lld:pubmed |
| pubmed-article:20623699 | pubmed:volume | 31 | lld:pubmed |
| pubmed-article:20623699 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:20623699 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:20623699 | pubmed:pagination | 2794-803 | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:meshHeading | pubmed-meshheading:20623699... | lld:pubmed |
| pubmed-article:20623699 | pubmed:year | 2010 | lld:pubmed |
| pubmed-article:20623699 | pubmed:articleTitle | Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals. | lld:pubmed |
| pubmed-article:20623699 | pubmed:affiliation | Department of Chemistry, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, People's Republic of China. | lld:pubmed |
| pubmed-article:20623699 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:20623699 | pubmed:publicationType | Research Support, Non-U.S. Gov't | lld:pubmed |
