CH_3与H_2O反应过程的振动解析

VIBRATIONAL ANALYSIS OF THE REACTION PROCESS OF CH_3 WTTH H_2O

用振动分析方法在ＵＨＦ水平６－３１Ｇ基组下计算了反应ＣＨ３＋Ｈ２Ｏ→ＣＨ４＋ＯＨ的所有驻点（反应物、过渡态和产物）的力常数矩阵．在此基础上，计算了各平衡几何构型不同振动的频率和归一化的本征向量的分量，讨论了反应体系的不同振动模式沿反应途径的相关及其变化．计算的数据与实验值取得很好的一致．

The force constant matrixes of all critical poins (the reactants,the transition state and the products)of the reaction CH3+H2O→CH4+OH were computed by vibrational analysis at the UHF level for 6-31G basis sets.On this basis,the various vibrational frequencies and the normalized eigenvector components for the equilibrium species were calculated,the correlations and changes along the reaction path of various vibrational modes of the reaction system were discussed .The calculational data are in good agreement with experimental values.