单重态氧气分子的电子结构排布  

Electronic Structure for Singlet Oxygen

作　　者：曲泽星 QU Ze-Xing(Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130023,China)

机构地区：[1]吉林大学化学学院理论化学研究所,吉林长春130023

出　　处：《化学教育（中英文）》2023年第16期117-120,共4页Chinese Journal of Chemical Education

基　　金：国家自然科学基金面上项目(21873036)。

摘　　要：单重态氧气分子是一种十分重要的“活性氧”(ROS),在燃烧、医疗、生物、材料等诸多领域扮演着十分重要的角色。单重态氧气分子电子结构介绍是“光化学”及“量子化学”课程中的重要内容。借助群论、波函数分析及高精度量子化学计算方法对单重态氧气分子的电子结构进行研究,通过对单重态氧气分子的电子结构排布方式的解析,帮助学生认清氧气分子电子结构排布方式和波函数之间的关系。The singlet oxygen as one of important reactive oxygen species(ROS)plays an important role in many fields,such as combustion,medicine,biology,and materials science.The introduction of electronic structure of singlet oxygen is an important issue in the class of Photochemistry and Quantum Chemistry.In this paper,the electronic structure of singlet oxygen will be studied by point group theory and high-level ab initio quantum chemical calculations,and the results suggest that the first excited state of O_2 corresponds to theΔ_g state with an open-shell and a closed-shell components.This work will help students to understand the relationship between the electronic structure and the wavefunction for the oxygen molecule.

关 键 词：氧气分子 单重态氧 激发态 群论 电子结构 

分 类 号：O641.1-4[理学—物理化学] G642[理学—化学]