数值方法从热力学数据估算化学反应途径

Estimation of Reaction Path from Thermodynamic Data by Using Numerical Method

对于单分子反应系统,根据从自由能所定义的 Liapounov 函数,采用数值计算方法,不经过动力学实验而得到了反应途径,其结果与实验值吻合甚好。应用本方法可以预先估计反应途径,对动力学研究有一定指导意义。

For monomolecular reaction system,the numerical method has been used to estimatereaction path through Liapounov function which is based on Gibbs free energy.The resultsagree with experimental data perfectly.Reaction path can be estimated without doing kine-tic experiment and only by using thermodynamic data.The error is caused mainly by as-suming the reactant system to be perfect gases.