Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

doi:10.1088/1674-1056/22/9/093102

中国物理B ›› 2013, Vol. 22 ›› Issue (9): 93102-093102.doi: 10.1088/1674-1056/22/9/093102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule

王杰敏, 刘强

Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China

收稿日期:2013-01-02 修回日期:2013-03-20 出版日期:2013-07-26 发布日期:2013-07-26
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11247254), the Program for Science and Technology Innovation Research Team in University of Henan Province, China (Grant No. 13IRTSTHN020), and the Program for Science and Technology of Henan Province, China (Grant Nos. 122300410331 and 12A140009).

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule

Wang Jie-Min (王杰敏), Liu Qiang (刘强)

Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China

Received:2013-01-02 Revised:2013-03-20 Online:2013-07-26 Published:2013-07-26
Contact: Wang Jie-Min E-mail:wangjiemin_1980@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11247254), the Program for Science and Technology Innovation Research Team in University of Henan Province, China (Grant No. 13IRTSTHN020), and the Program for Science and Technology of Henan Province, China (Grant Nos. 122300410331 and 12A140009).

摘要/Abstract

摘要： The potential energy curves (PECs) of four electronic states (X¹Σ_g+, e³Δ_u, a³Σ_u^-, and d³Π_g) of an As₂ molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T_e, R_e, ω_e, ω_ex_e, ω_ey_e, α_e, β_e, γ_e, and B_e) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d³Π_g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.

关键词: spectroscopic parameter, molecular constant, relativistic correction, extrapolation

Abstract: The potential energy curves (PECs) of four electronic states (X¹Σ_g+, e³Δ_u, a³Σ_u^-, and d³Π_g) of an As₂ molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T_e, R_e, ω_e, ω_ex_e, ω_ey_e, α_e, β_e, γ_e, and B_e) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d³Π_g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.

Key words: spectroscopic parameter, molecular constant, relativistic correction, extrapolation

中图分类号: (Potential energy surfaces)

31.50.-x

34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)

王杰敏, 刘强. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule[J]. 中国物理B, 2013, 22(9): 93102-093102.

Wang Jie-Min (王杰敏), Liu Qiang (刘强). Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule[J]. Chin. Phys. B, 2013, 22(9): 93102-093102.

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Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As₂ molecule

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