中国物理B ›› 2009, Vol. 18 ›› Issue (10): 4234-4241.doi: 10.1088/1674-1056/18/10/025

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Four-parameter analytical local model potential for atoms

孙久勋1, 田荣刚1, 杨维1, 余飞2   

  1. (1)Department of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, China; (2)Department of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, China;College of Physics and Electronic Information, China West Normal University, Nanchong 637002, China
  • 收稿日期:2009-01-15 修回日期:2009-02-11 出版日期:2009-10-20 发布日期:2009-10-20
  • 基金资助:
    Project supported by the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No 10876008), the Support Programs for Academic Excellence of Sichuan Province of China (Grant No 06ZQ026-010), the New Cen

Four-parameter analytical local model potential for atoms

Yu Fei(余飞)a)b), Sun Jiu-Xun(孙久勋)a)† Tian Rong-Gang(田荣刚)a), and Yang Wei(杨维)a)   

  1. a Department of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, China; b College of Physics and Electronic Information, China West Normal University, Nanchong 637002, China
  • Received:2009-01-15 Revised:2009-02-11 Online:2009-10-20 Published:2009-10-20
  • Supported by:
    Project supported by the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No 10876008), the Support Programs for Academic Excellence of Sichuan Province of China (Grant No 06ZQ026-010), the New Cen

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摘要： Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of Xa method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schr?dinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function.

Abstract: Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of Xa method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schr?dinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function.

Key words: analytical local potential, atomic structure

中图分类号:  (Self-consistent-field methods)

  • 31.15.xr
31.70.-f (Effects of atomic and molecular interactions on electronic structure)