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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 |
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Abstract The potential energy curves (PECs) of four electronic states (X1Σg+, e3Δu, a3Σu-, and d3Πg) 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 (Te, Re, ωe, ωexe, ωeye, αe, βe, γe, and Be) 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 d3Πg 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.
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Received: 02 January 2013
Revised: 20 March 2013
Accepted manuscript online:
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PACS:
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31.50.-x
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(Potential energy surfaces)
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34.20.-b
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(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
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31.15.A
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33.15.Mt
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(Rotation, vibration, and vibration-rotation constants)
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Fund: 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). |
Corresponding Authors:
Wang Jie-Min
E-mail: wangjiemin_1980@163.com
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Cite this article:
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 2013 Chin. Phys. B 22 093102
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