中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2238-2243.doi: 10.1088/1674-1056/18/6/022

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Ground state energy of He isoelectronic sequence treated variationally via Hylleraas-like wavefunction

Serpil?akiro?lu, KadirAkgüng?r, ?smailS?kmen   

  1. Physics Department, Dokuz Eylül University,Buca-ìzmir 35160, Turkey
  • 收稿日期:2008-07-31 修回日期:2008-09-05 出版日期:2009-06-20 发布日期:2009-06-20
  • 基金资助:
    Project supported by the Cumhuriyet University National MOVPE Crystal Growth and Characterization Laboratory, DPT-K 120, TUBITAK (Grant Nos TBAG 105T492, TBAG 107T012, and TBAG-108T015).

Ground state energy of He isoelectronic sequence treated variationally via Hylleraas-like wavefunction

Serpil Şakiroĝlu†, Kadir Akgüngör, and ìsmail Sökmen   

  1. Physics Department, Dokuz Eylül University,Buca-?zmir 35160, Turkey
  • Received:2008-07-31 Revised:2008-09-05 Online:2009-06-20 Published:2009-06-20
  • Supported by:
    Project supported by the Cumhuriyet University National MOVPE Crystal Growth and Characterization Laboratory, DPT-K 120, TUBITAK (Grant Nos TBAG 105T492, TBAG 107T012, and TBAG-108T015).

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摘要： In this study, the energy for the ground state of helium and a few helium-like ions (Z=1--6) is computed variationally by using a Hylleraas-like wavefunction. A four-parameters wavefunction, satisfying boundary conditions for coalescence points, is combined with a Hylleraas-like basis set which explicitly incorporates r12 interelectronic distance. The main contribution of this work is the introduction of modified correlation terms leading to the definition of integral transforms which provide the calculation of expectation value of energy to be done analytically over single-particle coordinates instead of Hylleraas coordinates.

关键词: He isoelectronic sequence, Hylleraas basis set, electronic correlation, variational method

Abstract: In this study, the energy for the ground state of helium and a few helium-like ions (Z=1--6) is computed variationally by using a Hylleraas-like wavefunction. A four-parameters wavefunction, satisfying boundary conditions for coalescence points, is combined with a Hylleraas-like basis set which explicitly incorporates r12 interelectronic distance. The main contribution of this work is the introduction of modified correlation terms leading to the definition of integral transforms which provide the calculation of expectation value of energy to be done analytically over single-particle coordinates instead of Hylleraas coordinates.

Key words: He isoelectronic sequence, Hylleraas basis set, electronic correlation, variational method

中图分类号:  (Variational techniques)

  • 31.15.xt
31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding)