Mechanistic and kinetic study on the reaction of hydrazine with hydroxyl radical
محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 388
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شناسه ملی سند علمی:
ISPTC21_257
تاریخ نمایه سازی: 30 دی 1397
چکیده مقاله:
Reaction of N2H4 + OH, which plays an important role in both atmospheric andcombustion chemistry, is investigated by two different formalism, wave function and densityfunctional theories. Three popular methods such as MP2 [1], M06-2X and B3LYP withaugmented triple zeta basis sets are applied for optimization of stationary points. Nature ofstationary points is confirmed using frequency analysis by mention methods. Energetics obtainedfrom high-level CCSD(T)/CBS //MP2/aug-cc-pVTZ [2,3] wave function theory are compared toresults obtained by density functional theory. Pressure dependent and temperature dependent rateconstants for the N2H4 + OH N2H3 + H2O reaction, are computed by direct dynamics with theM06-2X density functional using the maug-cc-pVTZ [4] basis set and CCSD(T)/CBS level. Weemploy transition state theory (TST) and canonical variational transition-state theory ( CVT)with Shavit tunneling correction and RRKM theory for temperature dependent and pressuredependent rate constants .The reaction is investigated at pressure and temperature ranges of0.001-1000 bar and 200-300 K, respectively.
کلیدواژه ها:
نویسندگان
Hamed Douroudgar
Chemistry Department, University of Zanjan, Zanjan
Fahimeh Khouini
Chemistry Department, University of Zanjan, Zanjan
Morteza Vahedpour
Chemistry Department, University of Zanjan, Zanjan