圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验  

Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence:Introducing an Exploratory Computational Chemistry Experiment

作　　者：陈文恺 沈芸稼 孔祥梦 曾艳丽[1] Wenkai Chen;Yunjia Shen;Xiangmeng Kong;Yanli Zeng(College of Chemistry and Material Science,Hebei Normal University,Shijiazhuang 050024,China;Beijing No.8 High School,Beijing 100032,China;Huihua College of Hebei Normal University,Shijiazhuang 050091,China)

机构地区：[1]河北师范大学化学与材料科学学院,石家庄050024 [2]北京市第八中学,北京100032 [3]河北师范大学汇华学院,石家庄050091

出　　处：《大学化学》2025年第3期83-91,共9页University Chemistry

基　　金：河北省研究生教育教学改革研究项目(YJG2024044);河北省高等教育教学改革与实践项目(2022GJJG139);国家级一流本科课程“结构化学”建设项目(2020年度);河北师范大学科技类博士基金项目(L2023B12)。

摘　　要：本文介绍了一个面向高年级本科生和研究生开设的探究性计算化学实验。本实验使用常见的量子化学软件Gaussian和GaussView,利用密度泛函和含时密度泛函理论,对具备圆偏振发光(CPL)的分子(联萘)进行结构优化和性质分析,计算得到发光不对称因子(glum)。本实验可以帮助学生熟悉CPL和glum的概念和应用,学会激发态的计算方式,并应用于科研工作当中。This work introduces an exploratory computational chemistry experiment for senior undergraduate and graduate students.The experiment employs commonly available quantum chemistry software,Gaussian and GaussView,and applies density functional theory(DFT)and time-dependent density functional theory(TDDFT),to perform ground-and excited-state geometry optimization,property analysis of an organic molecule(i.e.,binaphthalene)with circularly polarized luminescence(CPL)phenomenon.Then,the computational protocols of trivial physical parameters(i.e.,emission dissymmetry factors,glum)are introduced in this experiment.This experiment familiarizes students with the concepts and applications of CPL and glum,teaches them the protocols of excited-state calculations,and enables them to apply these skills to their research.

关 键 词：计算化学实验 激发态计算 圆偏振发光 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]