HCN与HNC异构化反应活化能的量化计算实验

doi:10.3866/PKU.DXHX201912058

Abstract

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

Xiufang Xu. Quantum Chemistry Calculation Experiment on Activation Energy for Isomerization of HCN and HNC[J].University Chemistry, 2021, 36(2): 1912058.

Figures/Tables 10

References 16

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输入文件	各部分的名称	各部分的含义
#p B3LYP/6-311+G(d, p) opt freq	计算执行路径行	指定计算方法、基组、计算项目行首以#开始，段后加空行
HCN	标题行	作业的简要描述，段后加空行
0 1	电荷与多重度	确定电荷与电子自旋状态，段后无空行
C -2.73936174 1.56028366 0.00000000 H -3.80936174 1.56028366 0.00000000 N -1.59276174 1.56028366 0.00000000	分子说明部分 (此处用的是笛卡尔坐标格式，用内坐标也可以)	确定分子中各原子坐标，段后通常加空行

输入文件	各部分的名称	各部分的含义
#p B3LYP/6-311+G(d, p) opt freq	计算执行路径行	指定计算方法、基组、计算项目
HNC	标题行	作业的简要描述
0 1	电荷与多重度	确定电荷与电子自旋状态
C -3.37765962 1.59574466 0.00000000 N -2.23105962 1.59574466 0.00000000 H -1.23105962 1.59574466 0.00000000	分子说明部分(此处用的是笛卡尔坐标格式)	确定分子中各原子坐标

输入文件	各部分的名称	各部分的含义
#p B3LYP/6-311+G(d, p) opt=(ts, calcfc, noeigen) freq	计算执行路径行	指定计算方法、基组、计算项目
TS	标题行	作业的简要描述
0 1	电荷与多重度	确定电荷与电子自旋状态
C 0.00000000 0.11010811 -0.62544218 H 0.00000000 -0.99614153 -0.20995858 N 0.00000000 0.03041465 0.55797751	分子说明部分(此处用的是笛卡尔坐标格式)	确定分子中各原子坐标

输入文件	各部分的名称	各部分的含义
#p B3LYP/6-311+G(d, p) irc=(CalcFC, Recalc=10, maxpoints=200, stepsize=15, LQA)	计算执行路径行	指定计算方法、基组、计算项目
IRC	标题行	作业的简要描述
0 1	电荷与多重度	确定电荷与电子自旋状态
C 0.08091600 0.61884200 0.00000000 H -1.05191100 0.24372000 0.00000000 N 0.08091600 -0.56525400 0.00000000	分子说明部分(此处用的是笛卡尔坐标格式)	确定分子中各原子坐标

Species	E₀/(kJ·mol^-1)	H/(kJ·mol^-1)	G/(kJ·mol^-1)
HCN	-245321.81032	-245312.66570	-245372.64525
TS	-245136.11395	-245126.19744	-245191.24683
HNC	-245263.27479	-245253.40291	-245314.42741

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

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