中国物理B ›› 2009, Vol. 18 ›› Issue (2): 549-552.doi: 10.1088/1674-1056/18/2/027

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The theoretical character of the X1∑+ and A1∑+ states of ScN

白凤娟, 杨传路, 钱琪, 张玲   

  1. College of Physics and Electronic Engineering, Ludong University, Yantai 264025, China
  • 收稿日期:2008-04-07 修回日期:2008-09-08 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10674114).

The theoretical character of the X1$\varSigma$+ and A1$\varSigma$+ states of ScN

Bai Feng-Juan(白凤娟), Yang Chuan-Lu(杨传路)† , Qian Qi(钱琪), and Zhang Ling(张玲)   

  1. College of Physics and Electronic Engineering, Ludong University, Yantai 264025, China
  • Received:2008-04-07 Revised:2008-09-08 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10674114).

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摘要： This paper calculates the potential energy curves (PECs) of the ground state (X1∑+) and excited state (A1∑+) of ScN molecule by multireference configuration interaction method. The correct character of the PECs has been gripped while they had been improperly reported in the literature. Based on the PECs, the spectroscopic parameters and vibrational energy levels are determined, and compared with experimental data and other theoretical works available at the present.

关键词: potential energy curve, spectroscopic parameter, vibrational energy level, multireference configuration interaction

Abstract: This paper calculates the potential energy curves (PECs) of the ground state (X1$\varSigma$+) and excited state (A1$\varSigma$+) of ScN molecule by multireference configuration interaction method. The correct character of the PECs has been gripped while they had been improperly reported in the literature. Based on the PECs, the spectroscopic parameters and vibrational energy levels are determined, and compared with experimental data and other theoretical works available at the present.

Key words: potential energy curve, spectroscopic parameter, vibrational energy level, multireference configuration interaction

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.50.Df (Potential energy surfaces for excited electronic states) 31.15.vn (Electron correlation calculations for diatomic molecules) 33.20.Tp (Vibrational analysis) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 31.15.A- (Ab initio calculations)