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Gauss View和文本编辑器Ultra Edit,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。
On the basis of teaching content of computational chemistry course,we introduce a computational chemistry experiment to senior undergraduates.This experiment uses Gaussian 09,Gauss View and Ultra Edit softwares to search the transition state of HCN■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.
作者
许秀芳
Xiufang Xu(College of Chemistry,Nankai University,Tianjin 300071,China)
出处
《大学化学》
CAS
2021年第2期102-109,共8页
University Chemistry
基金
南开大学教育教学改革项目。
关键词
计算化学实验
量化计算
Gaussian
09软件
活化能
Computational chemistry experiment
Quantum chemistry calculation
Gaussian 09 software
Activation energy
