Determination of reaction mechanisms and rates involving SO and NO radicals

摘要: Abstract Reaction rates and mechanisms involving radicals SO NO are studied using ab initio electronic structure methods transition-state theory calculations for the temperature range 200 K–2000 K. The molecules involved in these reactions optimized at CCSD levels with basis set cc-PVTZ. potential energy surface is determined computationally by MP2/6-31G(d,p) method. Moreover CCSD/cc-PVTZ of employed to locate stationary points, which then characterized calculation vibrational frequencies transition states. In this investigation, we find that possible products ground state consist cis-SONO, SNO 2 , trans-SONO, cis-NOSO, t-NOSO, NSO cis-OSNO, trans-OSNO, S + NO N + SO . All intermediate states reaction SO + NO positive formation relative reactants. According profiles SO + NO, molecular structures reactants shifted (49.02 kcal/mol) (25.22 kcal/mol) through four trans-OSNO (13.39 kcal/mol) via three structures. calculated variational show 200 K–2000 K, parameter Arrhenius equation produces most accurate rates.