CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1995, Vol. 12 ›› Issue (2): 157-163.

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THE GAUSSIAN FUNCTION EXPANSION METHOD OF ATOMIC SELF-CONSISTENT-FIELD COMPUTATIONS IN TWO DIMENSIONS

Zhao Yongfang1, P. Pyykkö;2   

  1. 1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023;
    2. Department of Chemistry, University of Helsiki, P.O.Box 19, SF-00014, Helsinki, Finland
  • Received:1993-04-24 Revised:1994-10-11 Online:1995-06-25 Published:1995-06-25

Abstract: Self-consistent-field (SCF) method using signle electron wave functions expanded in terms of Gaussian functions is reported for atoms in two dimensions. The energy expressions are derived for closed-shell and open-shell configurations comprising, s, p, and d electrons and Hartree-Fock-Roothaan two-dimensions equation for closed-shell atoms. Finally, main results of SCF numerical computations are given and discussed.

Key words: tow-dimensions atom, gaussian function expansion, SCF method

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