✦ LIBER ✦

Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals

✍ Scribed by Hui Zhang; Gui-Ling Zhang; Jing-Yao Liu; Miao Sun; Bo Liu; Ze-Sheng Li

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 576 KB
Volume: 31
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21572

No coin nor oath required. For personal study only.

✦ Synopsis

The multiple-channel reactions OH 1 CH 3 SCH 3 ? products, CF 3 1 CH 3 SCH 3 ? products, and CH 3 1 CH 3 SCH 3 ? products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311G(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 5 4.73 3 10 216 T 1.89 exp(2662.45/T), k 2 5 1.02 3 10 232 T 6.04 exp(933.36/T), k 3 5 3.98 3 10 235 T 6.60 exp(660.58/T) (in unit of cm 3 molecule 21 s 21 ) 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.

📜 SIMILAR VOLUMES

Theoretical study on the Br + CH3SCH3 re

Theoretical study on the Br + CH3SCH3 reaction

✍ Hui Zhang; Gui-Ling Zhang; Li Wang; Bo Liu; Xiao-Yang Yu; Ze-Sheng Li 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 249 KB 👁 2 views

## Abstract The multiple‐channel reactions Br + 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 G3(MP2) (single‐point)

Rate constants for the reactions of OH r

Rate constants for the reactions of OH radicals with CH3OCF2CF3, CH3OCF2CF2CF3, and CH3OCF(CF3)2

✍ K. Tokuhashi; A. Takahashi; M. Kaise; S. Kondo; A. Sekiya; S. Yamashita; H. Ito 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 133 KB 👁 1 views

The rate constants for the reactions of OH radicals with CH 3 OCF 2 CF 3 , CH 3 OCF 2 CF 2 CF 3 , and CH 3 OCF(CF 3 ) 2 have been measured over the temperature range 250-430 K. Kinetic measurements have been carried out using the flash photolysis, laser photolysis, and discharge flow methods combine

Theoretical study of the reactions CF3CH

Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH

✍ Lei Yang; Jing-Yao Liu; Li Wang; Hong-Qing He; Ying Wang; Ze-Sheng Li 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 603 KB

## Abstract A dual‐level direct dynamic method is employed to study the reaction mechanisms of CF~3~CH~2~OCHF~2~ (HFE‐245fa2; HFE‐245mf) with the OH radicals and Cl atoms. Two hydrogen abstraction channels and two displacement processes are found for each reaction. For further study, the reaction m

Theoretical study of the CH3SCH2OO and C

Theoretical study of the CH3SCH2OO and CH3SCH2O radicals

✍ Michael L. McKee 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 461 KB

Ab initio calculations at the [QCISD(T)/6-31 +G(Zdf, p)]//MP2/6-31G(d) level have been applied to CH$CH200, a radical which is thought to be important in the atmospheric oxidation of dimethylsulfide. The geometries of CH3SCH200 and the related CI-ISSCH20 radical are similar to other organic radicals

Theoretical study on the reaction of SiH

Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical

✍ Hui Zhang; Gui-Ling Zhang; Jing-Yan Liu; Miao Sun; Bo Liu; Ze-Sheng Li 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB 👁 2 views

## Abstract The multiple‐channel reactions SiH~3~ + SiH(CH~3~)~3~ → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated 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 f

Theoretical study on the OH + CH3NHC(O)O

Theoretical study on the OH + CH3NHC(O)OCH3 reaction

✍ Hui Zhang; Gui-Ling Zhang; Jing-Yao Liu; Bo Liu; Xiao-Yang Yu; Ze-Sheng Li 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB 👁 2 views

## Abstract The multiple‐channel reactions OH + CH~3~NHC(O)OCH~3~ → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6‐311+G(d,p) level, and energetic information is further refined by the BMC‐CCSD (singl