Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule

doi:10.1088/1674-1056/21/2/023102

中国物理B ›› 2012, Vol. 21 ›› Issue (2): 23102-023102.doi: 10.1088/1674-1056/21/2/023102

王杰敏¹,冯恒强¹,孙金锋¹ ²,施德恒²

收稿日期:2011-07-10 修回日期:2011-07-24 出版日期:2012-01-30 发布日期:2012-01-30
通讯作者: 王杰敏,wangjiemin_1980@163.com E-mail:wangjiemin_1980@163.com

Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³Δ_u, and W¹Δ_u electronic states of P₂ molecule

Wang Jie-Min(王杰敏)^a)†, Feng Heng-Qiang(冯恒强)^a), Sun Jin-Feng(孙金锋)^a)b), and Shi De-Heng(施德恒)^b)

a. Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;
b. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China

Received:2011-07-10 Revised:2011-07-24 Online:2012-01-30 Published:2012-01-30
Contact: Wang Jie-Min,wangjiemin_1980@163.com E-mail:wangjiemin_1980@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2010HASTIT022), and the Program for Science & Technology of Henan Province, China (Grant No. 092300410189).

摘要/Abstract

Abstract: The potential energy curves (PECs) of three low-lying electronic states (X¹Σ_g⁺, w³Δ_u, and W¹Δ_u)of P₂ molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w³Δ_u, and W¹Δ_u electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant B_v, and the centrifugal distortion constant D_v of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.

Key words: spectroscopic parameter, molecular constant, Davidson 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, 冯恒强, 孙金锋, 施德恒. [J]. 中国物理B, 2012, 21(2): 23102-023102.

Wang Jie-Min(王杰敏), Feng Heng-Qiang(冯恒强), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒) . Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³Δ_u, and W¹Δ_u electronic states of P₂ molecule[J]. Chin. Phys. B, 2012, 21(2): 23102-023102.

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Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³Δ_u, and W¹Δ_u electronic states of P₂ molecule

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