Theoretical study on the Br + CH3SCH3 reaction

Theoretical study on the Br + CH3SCH3 reaction

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) theory....

Ausführliche Beschreibung

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 7 vom: 21. Mai, Seite 1153-9
1. Verfasser: Zhang, Hui (VerfasserIn)
Weitere Verfasser: Zhang, Gui-Ling, Wang, Li, Liu, Bo, Yu, Xiao-Yang, Li, Ze-Sheng
Format: Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Bromides Sulfuric Acid Esters dimethyl sulfate JW5CW40Z50