𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical studies on the reactions OH

✍ Scribed by Hui Zhang; Gui-ling Zhang; Jing-yao Liu; Cheng-yang Liu; Bo Liu; Ze-sheng Li

Publisher
Springer
Year
2008
Tongue
English
Weight
393 KB
Volume
122
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Theoretical studies on the reactions CH3
Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals
✍ Hui Zhang; Gui-Ling Zhang; Jing-Yao Liu; Miao Sun; Bo Liu; Ze-Sheng Li πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 576 KB

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 informatio

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 πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 228 KB πŸ‘ 2 views

## Abstract The multiple‐channel reactions OH + CH~3~NHC(O)OCH~3~ β†’ 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

Theoretical study on the mechanism for t
Theoretical study on the mechanism for the reaction of OH with CH2CHCH(OH)CH3
✍ Yunju Zhang; Jingyu Sun; Kai Chao; Fang Wang; Hao Sun; ShuWei Tang; Xiumei Pan; πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 821 KB

The detailed potential energy surface for the key atmospheric reaction of OH with CH 2 @CHCH(OH)CH 3 (3-buten-2-ol) has been investigated at the CCSD(T)/6-311++G(d,p)//MP2(full)/6-311++G(d,p) level. Various possible H-abstraction and addition-elimination pathways are identified. It is predicted that