物理化学学报 >> 2009, Vol. 25 >> Issue (06): 1093-1096.doi: 10.3866/PKU.WHXB20090618

研究论文 上一篇    下一篇

最弱受约束电子势模型理论下使用双广义拉盖尔多项式计算氦原子基态能量

郑能武, 张天忆   

  1. 中国科学技术大学化学系, 合肥 230026
  • 收稿日期:2009-01-09 修回日期:2009-03-12 发布日期:2009-06-05
  • 通讯作者: 郑能武 E-mail:nwzheng@ustc.edu.cn

Calculation of He Atom Ground-State Energy Using Double Generalized Laguerre Polynomial in the Weakest Bound Electron Potential Model Theory

ZHENG Neng-Wu, ZHANG Tian-Yi   

  1. Department of Chemistry, University of Science and Technology of China, Hefei 230026, P. R. China
  • Received:2009-01-09 Revised:2009-03-12 Published:2009-06-05
  • Contact: ZHANG Tian-Yi E-mail:nwzheng@ustc.edu.cn

摘要:

计算了在最弱受约束电子势模型理论下使用双广义拉盖尔多项式的氦原子基态能量. 给出了氦原子基态能量期望值的表达式. 通过搜索它的极小, 找到了氦原子基态能量的极小值. 将我们的结果与双灼(zeta)函数的Hartree-Fock(HF)方法的结果进行比较后发现, 我们的结果略优于双灼(zeta)函数的Hartree-Fock(HF)方法的结果. 如此表明线性组合技术可以应用在最弱受约束电子势模型理论中.

关键词: 最弱受约束电子势模型理论, 氦原子基态能量, 线性组合

Abstract:

We calculated the He atom ground-state energy using a double generalized Laguerre polynomial in the weakest bound electron potential model (WBEPM) theory. An expression for the expectation value of the He atom ground-state energy was derived.We obtained minimumvalues for the He atomground-state energy (Emin). A comparison was made to the results from the Hartree-Fock (HF) method using a double zeta function. Our result was slightly better than the result obtained using a double zeta function in the HF method. We thus show that the linear combination technique can easily be used in WBEPM theory.

Key words: WBEPM theory, He atomground-state energy, Linear combination

MSC2000: 

  • O641