Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry
Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry
复制标题
乙基自由基的解离：计算化学的练习
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
P. Fleming
中科院分区：
文献类型：
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作者：
Nahal Nassabeh;M. Tran;P. Fleming
描述了一套用于典型物理化学实验室课程的练习，模拟了乙基自由基的单分子解离形成乙烯和原子氢。学生分析计算结果的定性和定量。定性结构的变化进行比较，近似预测值的基础上轨道杂交模型。使用高精度热力学计算生成定量结果，以计算反应焓。还描述了一种可视化最高占据分子轨道演化的方法，显示了随着反应进行而形成的π轨道的演化。
A set of exercises for use in a typical physical chemistry laboratory course are described, modeling the unimolecular dissociation of the ethyl radical to form ethylene and atomic hydrogen. Students analyze the computational results both qualitatively and quantitatively. Qualitative structural changes are compared to approximate predicted values based on orbital-hybridization models. Quantitative results are generated using high-accuracy thermodynamic calculations to calculate the reaction enthalpy. A method to visualize the evolution of the highest-occupied molecular orbital is also described, showing the evolution of a π orbital that forms as the reaction progresses.