Potential energy curve study on the 3Π electronic states of GaX (X=F, Cl, and Br) molecules

doi:10.1088/1674-1056/22/12/123401

Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 123401-123401.doi: 10.1088/1674-1056/22/12/123401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules

曹云斌, 杨传路, 王美山, 马晓光

School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China

收稿日期:2013-03-26 修回日期:2013-05-05 出版日期:2013-10-25 发布日期:2013-10-25
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 10974078) and the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province, China.

Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules

Cao Yun-Bin (曹云斌), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光)

School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China

Received:2013-03-26 Revised:2013-05-05 Online:2013-10-25 Published:2013-10-25
Contact: Yang Chuan-Lu E-mail:scuycl@gmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 10974078) and the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province, China.

摘要/Abstract

摘要： The potential energy curves (PECs) of the ³Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

关键词: potential energy curve, analytical potential energy function, spectroscopic parameters, multi-reference interaction configuration

Abstract: The potential energy curves (PECs) of the ³Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

Key words: potential energy curve, analytical potential energy function, spectroscopic parameters, multi-reference interaction configuration

中图分类号: (Interatomic potentials and forces)

34.20.Cf

31.50.Df (Potential energy surfaces for excited electronic states) 33.20.-t (Molecular spectra)

曹云斌, 杨传路, 王美山, 马晓光. Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules[J]. Chin. Phys. B, 2013, 22(12): 123401-123401.

Cao Yun-Bin (曹云斌), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光). Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules[J]. Chin. Phys. B, 2013, 22(12): 123401-123401.

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Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules

Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules

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