An Ab Initio Study of the Ground and Low-Lying Excited States of $LiBe^+$

Authors

  • Yang You School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, the People’s Republic of China
  • Chuan-Lu Yang School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, the People’s Republic of China
  • Mei-Shan Wang School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, the People’s Republic of China
  • Xiao-Guang Ma School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, the People’s Republic of China
  • Wen-Wang Liu School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, the People’s Republic of China

DOI:

https://doi.org/10.4208/jams.041215.051515a

Keywords:

analytical potential energy function, excited state, spectroscopic parameters.

Abstract

By using multi-reference configuration interaction method and large all-electron basis sets aug-cc-pwCV5Z, we have calculated the dense potential energy curves (PECs) of $1¹Σ^+,$ $1³Σ^+,$ $1¹\Pi,$ and $1³\Pi$ states of $LiBe^+$ molecule. Based on the obtained PECs, the analytical potential energy functions (APEF) have been constructed with a Morse long-range potential function and nonlinear least squares method. The rotational and vibrational energy levels of the four states are determined by solving Schrödinger equation of nuclear movement with the APEFs. The spectroscopic parameters are deduced with the obtained rotational and vibrational energy levels.

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Published

2015-06-01

Issue

Vol. 6 No. 2 (2015)

Section

Articles