大学化学2025，Vol.40Issue(3)：83-91,9.DOI:10.12461/PKU.DXHX202405018
圆偏振发光中关键物理量的量子化学计算研究
Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence:Introducing an Exploratory Computational Chemistry Experiment
摘要
Abstract
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Key words
Computational chemistry experiment/Excited-state calculation/Circularly polarized luminescence分类
教育学引用本文复制引用
陈文恺,沈芸稼,孔祥梦,曾艳丽..圆偏振发光中关键物理量的量子化学计算研究[J].大学化学,2025,40(3):83-91,9.基金项目
河北省研究生教育教学改革研究项目(YJG2024044) （YJG2024044）
河北省高等教育教学改革与实践项目(2022GJJG139) （2022GJJG139）
国家级一流本科课程"结构化学"建设项目(2020年度) （2020年度）
河北师范大学科技类博士基金项目(L2023B12) （L2023B12）
