非Born-Oppenheimer近似一对双原子分子振动光谱的修正

Non-Born-Oppenheimer approximation-the correction of the vibration spectrum for a diatomic molecule

为提高Born Oppenheimer(BO)近似的精确度 ,修正BO近似所得到的令人不太满意的结果 ,此文在电子与原子核之间引入一个位相差 ,并利用小参数微扰法推导出了双原子分子核振动的波函数及红外能谱的计算公式 。

In many cases, Born-Oppenheimer(BO) approximation is inadequate, it should be improved. In order to improve the BO approximation, authors impose to the electronic and nuclear wave functions to have a well defined phase difference. It enables us to correct some unsatisfactory results in the BO description. The purpose of this thesis is to correct the nuclear results in the BO description. By perturbation theory, authors derived the expressions of the nuclear wave functions and infrared vibration energy levels for diatomic molecule in detail. It should be closer to the experimental observations that the infrared vibration spectrum of a diatomic molecule obtained by means of our results.