Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
J Phys Chem A. 2010 Mar 18;114(10):3516-22. doi: 10.1021/jp910754b.
Both singlet and triplet potential energy surfaces for the reaction of ground-state formaldehyde (CH(2)O) and ozone (O(3)) are theoretically investigated at the BMC-CCSD//BHandHLYP/6-311+G(d,p) level. Various possible isomerization and dissociation pathways are probed. Hydrogen abstraction, oxygen abstraction, and C-addition/elimination are found on both the singlet and the triplet surfaces. The major products for the total reaction are HCO and HOOO, which are generated via hydrogen abstraction. The transition state theory (TST) and multichannel RRKM calculations have been carried out for the total and individual rate constants for determinant channels over a wide range of temperatures and pressures.
采用 BMC-CCSD//BHandHLYP/6-311+G(d,p)方法理论研究了基态甲醛(CH(2)O)和臭氧(O(3))反应的单重态和三重态势能面。探测了各种可能的异构化和离解途径。在单重态和三重态表面上都发现了氢提取、氧提取和 C-加成/消除。总反应的主要产物是 HCO 和 HOOO，它们是通过氢提取生成的。对整个反应和各个行列式通道的速率常数进行了过渡态理论(TST)和多通道 RRKM 计算，研究了在很宽的温度和压力范围内的情况。
