计算化学在分子轨道教学中的应用.docVIP

计算化学在分子轨道教学中的应用 周玉芬杨艳菊滕波涛 浙江师范大学化学与生命科学学院金华职业技术学 院制药与材料工程学院 摘要： 分子轨道理论是理解分子电子结构与微观性质的重要理论么一，也是本科生与 研究生结构化学教学中的重点与难点。学生对原子轨道组合形成分子轨道、分子 轨道能级交叉混合等知识的理解缺乏形象直观、定量的认识。本文通过基于量子 化学或密度泛函理论的Gaussian 03计算软件，计算、绘制并分析了 F2、02 N?、 HF、CO等的分子轨道能级图，将学生较难理解的内容定量、直观地呈现岀来，形 象地解释了分子轨道成键原则与屯子填充原则等分子轨道理论屮的重难点，加 深了学生对分子轨道理论的理解，特别是sp轨道混杂导致的。2卩2与兀即轨道能 级交叉这一难点，激发了学生学习的主动性和积极性，提高了教学质量。在此基 础上，利用分子轨道理论分析了 CO?的电子结构，使学生学会应用分子轨道理论 解决实际问题，巩固了相关课堂理论知识。 关键词： 分子轨道理论;计算化学;轨道混杂;能级图; 作者简介：滕波涛，Ema订：tbt@zjnu. cn Application of Computational Chemistry into the Teaching of Molecular Orbital Theory ZHOU Yu-Fen YANG Yan-Ju TENG Bo-Tao College of Chemistry and Life Science, Zhejiang Normal University; Abstract： Molecular orbital (MO) theory is one of the most important theories to understand the electronic structure and microscopic properties, and it is al so the key and diff icul t point in the teachi ng of inorga nic chemistry and theoretical chemistry for undergraduate and graduate students. Since there is lack of the intuitive and qua nt itd tivc diagrams for the forma tion of molecular orbitals from the atomic orbitals, as well as the s-p orbitdl mixing and the energy level crossing in the present textbook, students have difficulty in understanding the MO theory. Tn this paper, we introduce the computational chemistry into the teeiching of the MO theory. Based on the theoretical results calculated by Gaussian 03 program, the images and energy levels of molecular orb it als for F2, 02, N2, HF and CO are obtained and analyzed, which makes the abstract theory quantitative, intuilive, and easily to understand. Correspondingly, the rules of molecular orbital bonding and electron filling are well explained, which helps students to better understand the MO theory, especially for the s-p orbital mixing and the energy level crossing of o 2pzand 2porbitals. According to the molecular orbital analysis of F2, 02, N2, HF and CO, the electronic configuration of C02 is analyzed by using MO theory. On the basis of the teac