【摘 要】
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The CCSD(T)//MP2/6-311G(d,p)level of theory was employed to investigate the formation mechanism of the homogeneous gaseous reaction of 2NO2(g)+nH2O(g)+nNH3(
【机 构】
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Faculty of Chemistry,Institute of Functional Material Chemistry,Northeast Normal University,130024 C
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The CCSD(T)//MP2/6-311G(d,p)level of theory was employed to investigate the formation mechanism of the homogeneous gaseous reaction of 2NO2(g)+nH2O(g)+nNH3(g)→Products(n=1,2)around room temperature.Ab initio study indicates that the reaction may proceed through the formation of NH3·H2O(g),NO2·NH3(g),and NO2·H2O(g)complexes.Subsequent complexes,HNO3·NH4ONO,HNO3·NH4NO2,and c-HONO·NH4NO3-2 can be formed by adding gaseous reactants to the NH3·H2O(g),NO2·NH3(g),and NO2·H2O(g)complexes,respectively.The HNO3·NH4ONO,HNO3·NH4NO2,and c-HONO·NH4NO3-2 complexes can then be rearranged to produce c-HONO·NH4NO3,t-HONO·NH4NO3,and HNO3·t-NH4ONO complexes via a transition state,and the NH3 molecule acts as a medium,accepting and donating hydrogen atoms in the rearrangement process.Calculated results show that NH4NO2·NH4NO3 is formed as aerosol particulate matter when addition of a NO2 molecule to the(NH3)2·H2O·NO2 complex,our computational results also reveal that the presence of an addition water molecule can not only reduce the activation energy of the rearrangement process,but also stabilizing the complexes and products.
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