理论研究中的量子化学计算方法

量子化学近阶段的高度发展使量子力学在自然科学各个领域都发挥着非常重要的作用，然而量子力学概念非常抽象，其主要包括求解Harree Fock—Roothaan方程、半经验方法和密度泛函等，用于化学反应中的理论计算，可以找出势能面的最低能量，从而对反应机理的研究有很大的促进作用．

Calculating Method of the Quantum Chemistry for Theory Research

In recent years the rapid develepment of quantum chemistry makes itself play an important role in all feilds of the natural science. However, quantum mechanics is very abstract, mainly including solving Harthee Fock-Roothaan equation, semi- empirical method, density functional theory etc. The theoretical calculation applied in the chemical reactions can show the lowest energy of the potential energy surface, which can promot the research of the reaction mechanism greatly.