Potential energy curves and analytical potential energy functions of the metastable states of B2^++ |
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作者姓名: | 张晓燕 杨传路 高峰 任廷琦 |
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作者单位: | Department of Physics, Yantai Normal University,Yantai 264025, China;Department of Physics, Yantai Normal University,Yantai 264025, China;Department of Physics, Yantai Normal University,Yantai 264025, China;Department of Physics, Yantai Normal University,Yantai 264025, China |
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摘 要: | The multi-reference configuration interaction method and aug-cc-pvqz (AVQZ) have been used to calculate potential energy curves (PECs) of the singlet and triplet states of the riu and rig symmetry of B2++. All of the four states (^l∏u, ^1∏g, ^3∏u and ^3∏g) are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions (APEFs) of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.
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关 键 词: | 位势能量曲线 分析势能函数 分光镜参量 亚稳定态 理论物理 |
收稿时间: | 2005-11-30 |
修稿时间: | 2005-11-302006-05-22 |
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