سال انتشار: ۱۳۹۰

محل انتشار: اولین کنفرانس ملی تخلیه های الکتریکی، پلاسما و مهندسی پلاسما

تعداد صفحات: ۵

نویسنده(ها):

Fahimeh shojaie – International Center for Science, High Technology & Environmental Sciences
Hamid Rasti – International Center for Science, High Technology & Environmental Sciences

چکیده:

The dynamic properties of the Oxygen abstraction reaction of NO2 are investigated in the constant pressure of 140.7 kPa and a constant temperature of 300K.the minimum energy path(MEP) is optimized at B3LYP/6-311G++(d,p) level, then the energy profiles are refined in this level. The theoretical rate constants are calculated by conventional transition state theory; those are in good agreement with the experimental results.