Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (2): 228.

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Variational Calculations of Atoms and Molecules in Hyperspherical Coordinates ——Ground States of Helium Atom and Hydrogen Negative Ion

DENG Cong-Hao, ZHANG Rui-Qin, FENG Da-Cheng   

  1. Theoretical Chemistry Laboratory, Shandong University, Jinan, 250100
  • Received:1992-01-29 Revised:1992-11-19 Online:1993-02-24 Published:1993-02-24

Abstract: In this paper, the hyperspherical coordinates are used to describe the Schrodinger equation of He and H-.The equation of motion of two-electron atom in 3-Dspace is transformed into that of one-electron atom in 6-Dspace, subjected to generalized Coulombic potential.The cigenfunctions of the generalized angular momentum operator are used as a basis set for the hyperspherical wavefunc-tion, with which a coupled differential equation of hyperradial wave-function is obtained, By describing the hyperradial wave-function with generalized Laguerre polynomials, a secular equation is gotten for the non-orthogonal basis set of hyperradial wavefunction by means of linear variational method.The calculated ground state energies of He and H- agree well with precise values.

Key words: Hyperspherical coordinates, Linear variation, Non-orthogonal basis set

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