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量子化学是应用量子力学的原理和方法解决化学问题的一门科学,它包括基础研究和应用研究两个方面。在基础量子化学方面,主要是建立了三种化学键理论,也就是分子轨道理论、价键理论和配位场理论,以及创建了多种计算方法,包括从头算方法和各种半经验方法,例如HMO、EHMO、CNDO与X_α方法等。在应用量子化学方面,过去主要是稳定态分子及其有关性质的研究,近年来激发态分子,催化与表面化学,微观反应动力学,生物大分子与药物大分子的计算正在逐渐增多。量子化学的发展过程是与合成化学、结构化学的发展密切结合的,并且相互促进。本文对上述内容作一简要介绍。
Quantum chemistry is a science that applies the principles and methods of quantum mechanics to solve chemical problems. It includes two aspects: basic research and applied research. In basic quantum chemistry, there are mainly three chemical bond theories, molecular orbital theory, valence bond theory and ligand field theory, as well as a variety of calculation methods, including ab initio methods and various semi-empirical methods such as HMO, EHMO, CNDO and X_α methods. In the field of quantum chemistry, mainly the steady state molecules and their related properties have been studied in the past. In recent years, the calculation of excited state molecules, catalysis and surface chemistry, micro-reaction kinetics, biological macromolecules and drug macromolecules is gradually increasing. The development of quantum chemistry is closely linked with the development of synthetic chemistry and structural chemistry and promotes each other. This article gives a brief introduction to the above content.