高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (6): 867.

• 论文 • 上一篇    下一篇

三电子原子的超球坐标分析和基态能态计算

王沂轩, 邓从豪   

  1. 山东大学理论化学研究室, 济南, 250100
  • 收稿日期:1993-09-14 出版日期:1994-06-24 发布日期:1994-06-24
  • 通讯作者: 王沂轩,男,29岁,博士研究生,助理研究员.
  • 作者简介:王沂轩,男,29岁,博士研究生,助理研究员.
  • 基金资助:

    国家自然科学基金

Hyperspherical Analysis and Energy Calculation of the Ground-State for Three-Electron Atom

WANG Yi-Xuan, DENG Cong-Hao   

  1. Group of Theoretical Chemistry, Shandong University, Ji′nan, 250100
  • Received:1993-09-14 Online:1994-06-24 Published:1994-06-24

PDF (PC)

被引次数

6

摘要： 用超球坐标表示多电子原子的薛定谔方程,从符合Pauli原理的全反称波函数出发,推导出相应的超球径耦合微分方程,其形式与双电子原子的相似。以九维超球谐为投影函数构造S3群不可约表示的对称基,将超球谐-广义Laguerre展开法(HHGL)推广到Li原子,首次对其Schrdinger方程的精确求解进行了研究,基态能量的计算值与实验值接近。最后,还从波函数出发对提高计算的精度进行了讨论。

关键词: 超球坐标, 置换群S3不可约表示之基, 超球谐, 广义Laguerre函数

Abstract: The Schrodinger equation of many-electron atom is expressed in terms of hyperspherical ccordinates.Bsaed on the total wave function satisfying the Pauli principle, the coupled hyperradial differential equation is derived, which is similar to that of He atom.Symmetric basis functions are constructed for irreducible representation of S3 permiitation group by applying the standard Young projection operator on nine-dimensional hyperspherical harmonics.We generdlize the HHGLmethod proposed by C.H.Deng to Li atom, and calculate firstly the ground-state eigenvalue, which qualitatively approaches to the experimental one.Morever, the slow convergence of the method for eigen energy is discussded.

Key words: Hypersplierical coordinate, Symmetric basis for irreducible representation of permutation group S3, Hyperspherical harmonics, Generalized Laguerre function

TrendMD: