计算模拟在化学热力学、动力学教学实践中的应用——以甲醛解离反应为例

陈广慧, 林旺强, 姜昆

Application of Computational Simulation in the Teaching Practice of Chemical Thermodynamics and Dynamics: Taking Isomerization and Dissociation of Formaldehyde as an Example

Guanghui Chen, Wangqiang Lin, Kun Jiang

表1 吉布斯自由能计算结果汇总

Esp/Ha GT/Ha G/Ha G/(kJ∙mol−1) ∆G/(kJ∙mol−1) HCHO −114.509 0.00581 −114.503 −300626.840 −30.89 H2 −1.169 −0.00134 −1.171 −3074.026 CO −113.330 −0.0141 −113.344 −297583.707