中国物理B ›› 2006, Vol. 15 ›› Issue (9): 1981-1986.doi: 10.1088/1009-1963/15/9/014

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Potential energy curves and analytical potential energy functions of the metastable states of B22+

张晓燕, 杨传路, 高峰, 任廷琦   

  1. Department of Physics, Yantai Normal University,Yantai 264025, China
  • 收稿日期:2005-11-30 修回日期:2006-05-22 出版日期:2006-09-20 发布日期:2006-09-20

Potential energy curves and analytical potential energy functions of the metastable states of B22+

Zhang Xiao-Yan(张晓燕), Yang Chuan-Lu(杨传路)† , Gao Feng(高峰), and Ren Ting-Qi(任廷琦)   

  1. Department of Physics, Yantai Normal University,Yantai 264025, China
  • Received:2005-11-30 Revised:2006-05-22 Online:2006-09-20 Published:2006-09-20

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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 $\prod _{\rm u}$ and $\prod _{\rm g}$ symmetry of B$_{2}^{ + + }$. All of the four states (1!\prod _{\rm u}$, $^{ 1\!}\prod _{\rm g}$, $^{ 3\!}\prod _{\rm u }$ and $^{3\!}\prod _{\rm g})$ are found to be metastable states, though the potential well of $^{3\!}\prod _{\rm u }$ 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 Schr\"{o}dinger equation of nuclear motion.

关键词: potential energy curves, analytical potential energy function, spectroscopic parameter, metastable state

Abstract: 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 $\prod _{\rm u}$ and $\prod _{\rm g}$ symmetry of B$_{2}^{ + + }$. All of the four states ($^1\prod_{\rm u}$, $^{ 1\!}\prod _{\rm g}$, $^{ 3\!}\prod _{\rm u }$ and $^{3\!}\prod _{\rm g})$ are found to be metastable states, though the potential well of $^{3\!}\prod _{\rm u }$ 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 Schr\"{o}dinger equation of nuclear motion.

Key words: potential energy curves, analytical potential energy function, spectroscopic parameter, metastable state

中图分类号:  (Synchronization; coupled oscillators)

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