量子化学计算在《物理化学》热力学教学中的应用  

Application of Quantum Chemistry Calculation in the Thermodynamics Teaching of Physical Chemistry

作　　者：杜洪臣 董希青 潘荣凯 刑仁卫 闫友军[1] 杨永启 王应滨 刘金雨 Du Hongchen;Dong Xiqing;Pan Rongkai;Xing Renwei;Yan Youjun;Yang Yongqi;Wang Yingbin;Liu Jinyu(Weifang University of Science and Technology,Shandong Peninsula Engineering Research Center of Comprehensive Brine Utilization Weifang 262700,China)

机构地区：[1]潍坊科技学院,山东半岛卤水资源高值化绿色化综合利用工程技术研发中心,山东潍坊262700

出　　处：《山东化工》2020年第21期166-166,168,共2页Shandong Chemical Industry

基　　金：潍坊科技学院博士基金(2017BS10);潍坊科技学院三大平台研究项目(2018LS012);潍坊市科技发展计划(2019GX078);浙江省公益性技术应用研究分析测试计划立项项目(2017C37015)。

摘　　要：热力学在《物理化学》中占有很大比重,鉴于有些化合物的生成热难以通过实验测得。本文以苯酚类硝基衍生物及硝基苯为对象,在密度泛函DFT-B3LYP/6-31G水平下利用等键反应法,对14种有实验值生成热的化合物进行了预测,并与实验值进行关联对比,结果表明计算求得的数值与实验值非常接近。Thermodynamics occupies a large proportion in"Physical Chemistry",in view of the fact that the heat of formation of some compounds is difficult to measure through experiments.The heat of formation for 14 nitro-phenol and nitrobenzene derivatives which have experimental values was calculated systematically by using density functional theory(DFT)at B3LYP/6-31G level by means of designed isodesmic reactions.It is found that the results from isodesmic reactions are similai with the experimental results.

关 键 词：生成热 密度泛函 等键反应 

分 类 号：O642.1[理学—物理化学]