高等学校化学学报 ›› 1983, Vol. 4 ›› Issue (3): 353.

• 论文 • 上一篇    下一篇

原子、分子波函数满足的条件与类氦离子的对相关函数

邓从豪, 冯大诚   

  1. 山东大学理论化学研究室
  • 收稿日期:1982-01-20 出版日期:1983-06-24 发布日期:1983-06-24

THE PAIR CORRELATION FUNCTION OF HELIUM- LIKE IONS DETERMINED BY THE CONDITIONS SATISFIED BY THE STATE FUNCTION OF ATOMS AND MOLECULES

Deng Conghao, Feng Dacheng   

  1. Theoretical Chemistry Laboratory, Shandong University, Jinan
  • Received:1982-01-20 Online:1983-06-24 Published:1983-06-24

摘要: 探讨了原子和分子的状态函数满足的三个条件:歧点条件、维里定理和能量梯度平均值为零的定理。施加这些条件于类氦离子的试探函数而得到的相关函数可作为原子中电子对的相关函数。

Abstract: The trial function we used contains two linear parameters and is required to satisfy the cusp condition and Virial theorem. This function is accurate enough for calculating chemical properties and is used as the pair correlation function of the atoms.Writing the trial function φГγ=ψГγ(0)·F, where Г is the representation of the symmetry group of the system, γ labels the row of the representation and ψГγ(0) is the eigenfunction of , we showed the correlation function Fbelongs to the identity representation.We also showed the correlation function Fmay be choosen to be the same for both the ground state and the excited states.We proved that for any atomic and molecular system, the equation exists  where E(r→) is the local energy eigenvalue of the trial function. This result is stated in a theorem, the average of local energy gradlant along any radial line is zero.For the calculation of the energy expectation value of the helium-like ions, the pair correlation function may be taken as:φ={[1+α(γ1222)](1+(1/2)γ12)+bγ12[(γ1212+(1/2)(γ12)2]}e-z(γ12)

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