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

doi:10.12461/PKU.DXHX202405018

Abstract

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, g_lum) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and g_lum, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.

Key words: Computational chemistry experiment, Excited-state calculation, Circularly polarized luminescence

Wenkai Chen, Yunjia Shen, Xiangmeng Kong, Yanli Zeng. Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment[J].University Chemistry, 2025, 40(3): 83-91.

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

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