Quantum Chemistry
量子化学应用量子力学原理研究化学问题。课程内容包括量子力学基本假设、薛定谔方程及其简单体系的精确解、近似方法如变分法和微扰理论、原子的电子结构和原子光谱、分子轨道理论、价键理论、分子光谱、分子对称性与群论基础、密度泛函理论初步以及计算化学方法简介。通过本课程学习，学生将掌握微观粒子运动规律的理论基础。
Quantum Chemistry applies quantum mechanics principles to study chemical problems. Topics include basic postulates of quantum mechanics, the Schrödinger equation with exact solutions for simple systems, approximation methods including variation and perturbation theory, atomic electronic structure and spectra, molecular orbital theory, valence bond theory, molecular spectroscopy, molecular symmetry and group theory, density functional theory, and computational chemistry introduction.
学生选择一种共轭有机分子如丁二烯、苯或萘，使用Hückel分子轨道法进行计算。手动构建久期行列式，求解分子轨道能级和波函数，绘制分子轨道能级图。计算π电子总能量、离域能和键级，预测分子的稳定性和反应活性。在此基础上预测分子的紫外可见吸收光谱最大吸收波长，并与实验文献值对比分析，讨论Hückel方法的适用范围和局限性。
Students select a conjugated organic molecule such as butadiene, benzene, or naphthalene for Hückel molecular orbital calculations. Construct the secular determinant manually, solve for orbital energies and wavefunctions, and draw the MO energy diagram. Calculate total π-electron energy, delocalization energy, and bond orders to predict stability and reactivity. Predict UV-Vis absorption maximum wavelength, compare with literature values, and discuss the scope and limitations of the Hückel method.