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

作　　者：吴爱玲[1] 丁世良[2] 

机构地区：[1]山东大学材料液态结构及其遗传性教育部重点实验室,济南250061 [2]山东大学物理与微电子学院,济南250100

出　　处：《原子与分子物理学报》2002年第3期299-303,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金 (批准号 :2 0 1730 13);山东省自然科学基金 (批准号 :Y99B0 4);教育部博士点基金资助项目 (批准号 :2 0 0 10 42 2 0 12 )

摘　　要：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.

关 键 词：非Born-Oppenheimer近似 双原子分子 微扰法 核 波函数 振动能谱 相位差 

分 类 号：O561.3[理学—原子与分子物理] O413.1[理学—物理]