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

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

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.

Keywords: spectroscopic parameter molecular constant relativistic correction extrapolation

Received: 02 January 2013
Revised: 20 March 2013
Accepted manuscript online:

PACS:	31.50.-x	(Potential energy surfaces)
	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	31.15.A
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)

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

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