第二章介绍我们所要用到的理论知识，主要是涉及分子动力学，分子势能函数和分子结构。
The chapter two introduces the theories which we use, mainly involving the molecular dynamics, the molecular potential energy function and molecular structures.
利用该势能函数，计算了20种分子的光谱常数，结果表明所有理论计算值均与实验值符合得非常好。
The spectroscopic constants of 20 kinds of molecule are calculated by using the potential energy function, and all the calculation results are in good agreement with experimental data.
在创立能量自洽法的基础上提出了一种新的双原子分子解析势能函数—ECM势，并将其运用到一些双原子分子的电子基态和激发态。
Then, a new analytical potential energy function of diatomic molecule is proposed based on the ECM and applied to some electronic ground states and excited states of diatomic molecules.
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