计算小分子静电势的量子化学方法

Quantum Chemical Methods of Calculating the Small Molecular Electrostatic Potential

分子静电势（ＭｏｌｅｃｕｌａｒＥｌｅｃｔｒｏｓｔａｔｉｃＰｏｔｅｎｔｉａｌ）是研究分子的一个量子化学理论指数，它可以用来判断分子的整体性质，尤其是分子的反应活性。本文介绍并评述了小分子的分子静电势的多种量子化学计算方法，对比给出了一些简单分子的分子静电势的计算结果，以便总结出各种方法的运用性。

Molelcular electrostatic potential,a theory exponent of Quantum ChemistryfOr studying,can be used to judge the overall molecular propeties,Especially the molecule re-active activity. Several Quantum Chemical methods of caculating small molecular electro-static potential are indroduced and discussed. Furthermore,Some calculating results are pre-sented respectively so that the applicability of all kinds of methods can be summarized.