| Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule |
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| 引用本文： | 王杰敏,冯恒强,孙金锋,施德恒.Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule[J].中国物理 B,2012,21(2):23102-023102. |
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| 作者姓名： | 王杰敏 冯恒强 孙金锋 施德恒 |
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| 基金项目： | 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). |
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| 摘 要： | The potential energy curves (PECs) of three low-lying electronic states (X1Σg+, w3Δu, and W1Δu)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 w3Δu, and W1Δu electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant Bv, and the centrifugal distortion constant Dv 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.
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| 收稿时间： | 2011-07-10 |
Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule |
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| Wang Jie-Min,Feng Heng-Qiang,Sun Jin-Feng and Shi De-Heng.Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule[J].Chinese Physics B,2012,21(2):23102-023102. |
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| Authors: | Wang Jie-Min Feng Heng-Qiang Sun Jin-Feng and Shi De-Heng |
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| Institution: | Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China |
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| Abstract: | The potential energy curves (PECs) of three low-lying electronic states (X1Σg+, w3Δu, and W1Δu)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 w3Δu, and W1Δu electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant Bv, and the centrifugal distortion constant Dv 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. |
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| Keywords: | spectroscopic parameter molecular constant Davidson correction extrapolation |
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