反应CH_3CN+OH→CH_2CN+H_2O的动力学

Reaction Kinetics of CH_3CN+OH→CH_2CN+H_2O

采用Gaussian98从头算程序包，从理论上对反应CH2CN＋OH→CH2CN＋H2O的动力学进行了研究．反应物、产物和过渡态的几何优化分别在UMP2／6—311＋G（d，p）和UB3LYP／6—311＋G（d，p）水平下进行．用MP4（SDTQ）／6—311＋G（d，p）和CCSD（T）／6—311G（3df，2p）方法对UMP2／6—311＋G（d，p）优化的反应物、产物和过渡态进行了单点能校正，并计算出了反应在300-2100K温度范围的速率常数和谐振频率．

The Gaussian 98 ab initio calculation package is used to study the dynamics of reaction CH3CN＋OH→CH2CN＋H2O. Geometry optimizations of reactants, products and transition state are preformed at the UMP2/6-311q-G（d,p）and UB3LYP/6-311q-G（d,p） levels. To obtain more reliable energies, MP4 （SDTQ） /6-311 -k G （d, p） and CCSD （T）/6-311G （ 3df, 2p） singlepoint energy calculations are performed at the stable structures optimized by the UMP2 method. The rate constants in the temperature range 300-2 100 K and the harmonic frequencies are calculated.