大学化学 >> 2021, Vol. 36 >> Issue (2): 1912058.doi: 10.3866/PKU.DXHX201912058

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HCN与HNC异构化反应活化能的量化计算实验

许秀芳()   

  • 收稿日期:2019-09-04 录用日期:2020-02-11 发布日期:2020-02-21
  • 通讯作者: 许秀芳 E-mail:xxfang@nankai.edu.cn
  • 作者简介:许秀芳, Email: xxfang@nankai.edu.cn
  • 基金资助:
    南开大学教育教学改革项目

Quantum Chemistry Calculation Experiment on Activation Energy for Isomerization of HCN and HNC

Xiufang Xu()   

  • Received:2019-09-04 Accepted:2020-02-11 Published:2020-02-21
  • Contact: Xiufang Xu E-mail:xxfang@nankai.edu.cn

摘要:

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$ \text{HCN}\rightleftharpoons \text{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。

关键词: 计算化学实验, 量化计算, Gaussian 09软件, 活化能

Abstract:

On the basis of teaching content of computational chemistry course, we introduce a computational chemistry experiment to senior undergraduates. This experiment uses Gaussian 09, GaussView and UltraEdit softwares to search the transition state of $ \text{HCN}\rightleftharpoons \text{HNC} $ isomerization reaction, calculate the energies of reactant (HCN), transition state (TS) as well as the product (HNC), and consequently to obtain the reaction activation energy. Through this experiment, students will learn how to perform the energy calculation with the quantum chemistry calculation methods to obtain activation energy of a reaction.

Key words: Computational chemistry experiment, Quantum chemistry calculation, Gaussian 09 software, Activation energy

MSC2000: 

  • O64