?Yan Tian, Tian-jing He, Li He, Fan-chen Liu, Dong-ming Chen. Theoretical Study on Mechanism of Reaction of OH with HO2NO2[J]. Chinese Journal of Chemical Physics , 2008, 21(1): 32-38. doi: 10.1088/1674-0068/21/01/32-38
Citation: ?Yan Tian, Tian-jing He, Li He, Fan-chen Liu, Dong-ming Chen. Theoretical Study on Mechanism of Reaction of OH with HO2NO2[J]. Chinese Journal of Chemical Physics , 2008, 21(1): 32-38. doi: 10.1088/1674-0068/21/01/32-38

Theoretical Study on Mechanism of Reaction of OH with HO2NO2

doi: 10.1088/1674-0068/21/01/32-38
Funds:  This work was supported by the National Natural Science Foundation of China (No.20473078).
  • Received Date: 2007-01-24
  • Rev Recd Date: 2007-03-14
  • The reaction of HO2NO2 (peroxynitric acid, PNA) with OH was studied by the hybrid density functional B3LYP and CBS-QB3 methods. Based on the calculated potential energy surface, five reaction channels, H2O+NO2+O2, HOOH+NO3, NO2+HO3H, HO2+HONO2 and HO2+HOONO, were examined in detail. The major reaction channel is PNA+OH→M1→TS1→H2O+NO2+O2. Taking a pre-equilibrium approximation and using the CBS-QB3 energies, the theoretical rate constant of this channel was calculated as 1.13×10-12 cm3/(molecule s) at 300 K, in agreement with the experimental result. Comparison between reactions of HOONO2+OH and HONO2+OH was carried out. For HOR+OH reactions, the total rate constants increase from R=NO2 to R=ONO2, which is consistent with experimental measurements.
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Theoretical Study on Mechanism of Reaction of OH with HO2NO2

doi: 10.1088/1674-0068/21/01/32-38
Funds:  This work was supported by the National Natural Science Foundation of China (No.20473078).

Abstract: The reaction of HO2NO2 (peroxynitric acid, PNA) with OH was studied by the hybrid density functional B3LYP and CBS-QB3 methods. Based on the calculated potential energy surface, five reaction channels, H2O+NO2+O2, HOOH+NO3, NO2+HO3H, HO2+HONO2 and HO2+HOONO, were examined in detail. The major reaction channel is PNA+OH→M1→TS1→H2O+NO2+O2. Taking a pre-equilibrium approximation and using the CBS-QB3 energies, the theoretical rate constant of this channel was calculated as 1.13×10-12 cm3/(molecule s) at 300 K, in agreement with the experimental result. Comparison between reactions of HOONO2+OH and HONO2+OH was carried out. For HOR+OH reactions, the total rate constants increase from R=NO2 to R=ONO2, which is consistent with experimental measurements.

?Yan Tian, Tian-jing He, Li He, Fan-chen Liu, Dong-ming Chen. Theoretical Study on Mechanism of Reaction of OH with HO2NO2[J]. Chinese Journal of Chemical Physics , 2008, 21(1): 32-38. doi: 10.1088/1674-0068/21/01/32-38
Citation: ?Yan Tian, Tian-jing He, Li He, Fan-chen Liu, Dong-ming Chen. Theoretical Study on Mechanism of Reaction of OH with HO2NO2[J]. Chinese Journal of Chemical Physics , 2008, 21(1): 32-38. doi: 10.1088/1674-0068/21/01/32-38

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