中文摘要：

利用CCSD（T）和MP2的理论方法研究了OH与臭氧反应，并考虑大气中水分子的影响．理论计算探索了OH与臭氧反应的两个反应通道，计算出的能垒与以前的实验和理论符合得较好．当水分子被加入时，反应变得更加复杂，发现了六个反应通道，更重要的是反应能垒降低约4．18kJ／mol．为了评估这些过程在大气化学中的重要作用，用过渡态理论计算了反应速率．计算结果表明，在298K，对于没有水参加反应的反应速率为5．16×10^—14cm^3／（molecule s）与实验一致．当加入水分子时，速率增加约为两倍．

英文摘要：

Quantum chemical calculations are performed to study the reactions of OH and ozone with- out and with water to estimate whether the single water molecule can decrease the energy barrier of the OH radical reaction with ozone. The calculated results demonstrate that the single water molecule can reduce the activated barrier of the naked OH＋Oa reaction with the value of about 4.18 kJ/mol. In addition, the transition state theory is carried out to determine whether the single water molecule could enhance the rate constant of the OH＋O3 reaction. The computed kinetic data indicate that the rate of the ozone reaction with the formed complexes between OH and water is much slower than that of the OH＋O3 reaction, whereas the rate constant of OH reaction with the formed H20---Oa complex is 2 times greater than that of the naked OH radical with ozone reaction. However, these processes in the atmosphere are not important because the reactions can not compete well with the naked reaction of OH with ozone under atmospheric condition.