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Potential energy curves and analytical potential energy functions of the metastable states of B-2(++)

机译：B-2（++）的亚稳态的势能曲线和解析势能函数

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摘要

The multi-reference con. guration interaction method and aug-cc-pvqz (AVQZ) have been used to calculate potential energy curves (PECs) of the singlet and triplet states of the Pi(u) and Pi(g) symmetry of B-2(++). All of the four states ((1)Pi(u), (1)Pi(g), (3)Pi(u) and (3)Pi(g)) are found to be metastable states, though the potential well of (3)Pi(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 Schrodinger equation of nuclear motion.
机译：多参考con。 guguration交互方法和aug-cc-pvqz（AVQZ）已用于计算B-2（++）的Pi（u）和Pi（g）对称性的单重态和三重态的势能曲线（PEC）。虽然这四个状态（（1）Pi（u），（1）Pi（g），（3）Pi（u）和（3）Pi（g））都处于亚稳态， （3）Pi（u）的对称性很浅。基于PEC，已使用最小二乘拟合法和两个函数模型拟合了这些状态的分析势能函数（APEF）。还计算了每种状态的光谱参数，并将其与文献中的其他研究进行了比较。评估两个功能的可信度和准确性。提出了一些提高拟合精度的想法。通过求解核运动的薛定inger方程，还可以预测每种状态的振动水平。

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