关键词: Na2+分子离子/
多组态相互作用方法/
光谱常数
English Abstract
Theoretical study on potential curves and spectroscopic constants of low-lying electronic states of Na2+ cation
Wei Chang-Li1,Liao Hao1,
Luo Tai-Sheng1,
Ren Yin-Shuan1,
Yan Bing2
1. School of Physics and Electronics, Qiannan Normal University for Nationalities, Duyun 558000, China;
2. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy(Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Received Date:11 September 2018
Accepted Date:27 October 2018
Published Online:20 December 2019
Abstract:In this paper, high-level ab initio calculations by using multi-configuration self-consistent field method with atomic effective core potential, polarization potential, and uncontracted Gaussian basis function, are performed to compute the potential energy curves of a total of 36 low-lying ∧-S states with ∑g,u, Πg,u, △g,u symmetries of Na2+ cation associated with the lowest 9 dissociation limits Na (3s, 3p, 4s, 3d, 4p, 5s, 4d, 4f, 5p)+Na+. On the basis of the potential energy curves, the spectroscopic constants (Te, Re, ωe, ωeχe, Be, α e, De) of the bound states are determined, which are in good agreement with the existing available experimental and theoretical values. Our results indicate that 52∑g+-72∑g+, 32∑u+-72∑u+, 22Πg, 42Πg, 12△u and 22△u states are repulsive, which supports Berriche's results, and we report 10 electron states for the first time, that is, 82∑g, u+-92∑g, u+, 52Πg, u-72Πg, u and 32△g, u. The vibrational-rotational spectroscopic constants and lowest vibrational-rotational energy levels (ν=0-20) of the bound states are also presented. Moreover, in order to illustrate the strong state interactions of adjacent states with same symmetry, the information about the avoided crossing points is shown in detail. Finally, the transition dipole moments from a few low-lying excited states (12Πu-32Πu) to the ground state X2∑g+ are computed. Therefore, it is expected that our computational results in the present calculations are significant for the molecular spectroscopy, ion-atom interaction and molecular cold collision fields.
Keywords: Na2+/
multi-configuration self-consistent field method/
spectroscopic constant
