中国物理B ›› 2007, Vol. 16 ›› Issue (2): 374-381.doi: 10.1088/1009-1963/16/2/017

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Radiative decay from doubly to singly excited states of He via generalization of Laguerre-type orbitals: A non-orthogonal formalism

熊庄1, BacalisNC2   

  1. (1)AMS Research Center, Southeast University, Nanjing 210096, China; (2)Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens 11635, Greece
  • 收稿日期:2006-04-14 修回日期:2006-09-04 出版日期:2007-02-20 发布日期:2007-02-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10347126), National High Technology Development Program of China (Grant No 2004AA306H10) and the Program ``Excellence in the Research Institutes Supervised by the General Secretariat for Research and Technology / Ministry of Development", Greece.

Radiative decay from doubly to singly excited states of He via generalization of Laguerre-type orbitals: A non-orthogonal formalism

Xiong Zhuang(熊庄)a)† and Bacalis N Cb)   

  1. a AMS Research Center, Southeast University, Nanjing 210096, China; b Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens 11635, Greece
  • Received:2006-04-14 Revised:2006-09-04 Online:2007-02-20 Published:2007-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10347126), National High Technology Development Program of China (Grant No 2004AA306H10) and the Program ``Excellence in the Research Institutes Supervised by the General Secretariat for Research and Technology / Ministry of Development", Greece.

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摘要： By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states 1Po and the singly excited states 1Se and 12De of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-configuration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of (2s4p-4s2p)/(2p,3d) 1Po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states (especially important for the compact orbitals) can reveal basic physical dominant mechanism and is crucial in understanding these spectra.

关键词: doubly excited states, singly excited states, analytic basis functions, non-orthogonality formalism

Abstract: By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states 1Po and the singly excited states 1Se and 12De of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-configuration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of (2s4p-4s2p)/(2p,3d) 1Po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states (especially important for the compact orbitals) can reveal basic physical dominant mechanism and is crucial in understanding these spectra.

Key words: doubly excited states, singly excited states, analytic basis functions, non-orthogonality formalism

中图分类号:  (Electron correlation calculations for atoms and ions: excited states)

  • 31.15.vj
32.30.Jc (Visible and ultraviolet spectra)