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Citation: Xiufang Xu. HCN与HNC异构化反应活化能的量化计算实验[J]. University Chemistry, ;2021, 36(2): 191205. doi: 10.3866/PKU.DXHX201912058 shu

HCN与HNC异构化反应活化能的量化计算实验

Xiufang Xu ^,

College of Chemistry, Nankai University, Tianjin 300071, China

Corresponding author: Xiufang Xu, xxfang@nankai.edu.cn
Received Date: 4 September 2019

结合计算化学教学内容，介绍一个面向高年级本科生的与化学动力学相关的计算化学实验。运用量子化学软件Gaussian 09及其可视化软件GaussView和文本编辑器UltraEdit，通过量子化学方法搜索HCN⇌HNC异构化反应的过渡态。计算反应物（HCN）、过渡态（TS）和产物（HNC）的能量，从而求算反应的活化能。旨在通过本实验，使学生初步掌握运用量子化学计算方法求算化学反应活化能的思路和方法。
- Computational chemistry experiment,
- Quantum chemistry calculation,
- Gaussian 09 software,
- Activation energy
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