物理化学实验:苯甲酸化学性质理论模拟  

Introduction of An Experiment in Physical Chemistry:Theoretical Simulation of Chemical Properties for Benzoic Acid Molecules

作　　者：焉炳飞 张晓龙 刘绍丽 李文佐[1] 刘杰 YAN Bing-fei;ZHANG Xiao-long;LIU Shao-li;LI Wen-zuo;LIU Jie(College of Chemistry and Chemical Engineering,Yantai University,ShandongYantai 264005,China)

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《广州化工》2024年第2期234-236,共3页GuangZhou Chemical Industry

基　　金：山东省高等教育本科教学改革研究项目(Z2021070、M2022110);泰山学者工程专项经费资助(tsqn202306160)。

摘　　要：介绍一个简单的物理化学实验。实验以苯甲酸分子为研究对象,通过量子化学计算模拟其红外振动光谱、分子内电荷分布、分子轨道、紫外光谱等化学性质。本实验不需要传统的实验仪器及药品试剂,通过该实验的教学,既能激发学生的实验兴趣,增强学生对物理化学理论知识的理解与应用能力,还潜移默化的培养了学生绿色低碳的环保意识,降低了环境污染。A simple Physical Chemistry experiment was introduced.Taking benzoic acid molecule as the research object,the experiment simulated its infrared vibration spectrum,charge distribution,molecular orbital,ultraviolet spectrum and other chemical propertied by quantum chemistry calculation.This experiment did not require traditional experimental instruments and pharmaceutical reagents.Through this experiment could not only stimulate students'interest,enhance their understanding and application of the theoretical knowledge of Physical Chemistry,but also cultivate students'awareness of green and low-carbon environmental protection and reduce environmental pollution.

关 键 词：物理化学实验 苯甲酸 理论模拟 密度泛函理论 

分 类 号：O6-3[理学—化学]