【摘要】 化学反应过渡态结构对化学反应机理的研究有重要作用，但实验上无法直接得到。近年来发展了一些量子化学和分子力学方法，可以从理论上计算出过渡态结构，本文对这些计算方法进行了详细介绍。更多还原

【Abstract】 The transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally. Recently, some quantum chemical and molecular mechanical methods have been developed and it is possible to calculate the structures of transition states. These methods are reviewed and examined in detail.更多还原