氦原子~1S,~3S,~1P,~3P态的电子关联计算

Electron Correlation Calculation for the ~1S, ~3S, ~1P, ~3P States of Helium Atom

本文从二次量子化公式出发,选取广义Laguerre多项式乘以γ~lcxp(-alγ)作为单电子径向函数完全集,这里a_l是依赖于轨道角动量l的变分参数,用组态相互作用方法计算了氨原子~1S,~3S,~1P,~3P态的能量和波函数。当组态限于主量子数n≤4,计算的能量相对精度约为99.9%;当组态限于%≤6,能量相对精度约为99.99%;而Hartree Fock方法的能量相对精度约为99%,利用原子波函数计算了一些原子参数,其结果与其他作者的结果符合很好。

Starting from the formalism of second quantization, choosing generalizedLaguerre polynomials multiplied by r^lexp(-a_1r) as the complete set of thesingle electron radial function, where a_l is a variation parameter depending onthe orbital angular momentum l, the energy and wave function for ~1S, ~3S, ~`P, ~3Pstates of the Helium atom have been calculated with the method of configurationinteraction. The relative precision of the energy calculated is about 99.9% whenthe total quantum number n is limited by n≤4, and is about 99.99% whenn≤6, By contrast, the relative precision of energy by Hartree-Fock model forground state is about 99%. Using the atomic wave function obtained above,some atomic parameters are calculated, and the results are in good agreementwith those of other authors.