受限双电子系统中的电子相关能
Electron correlation energy in confined two-electron systems
摘要：
本文计算了原子序数Z=0-3的四个双电子系统在半径为R的不可穿透球内的径向、角向和总关联能。我们报告的非相对论性，限制哈特里-福克和径向极限能量范围内的限制半径从0.05 - 10 a0的准确结果。在小R处，相关能接近与Z无关的极限值，而在中间R处，Z > 1的系统表现出相关能的特征最大值，这是由于角相关能的增加被径向相关能的减少所抵消。
英文摘要：
Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree-Fock and radial limit energies over a range of confinement radii from 0.05 - 10 a0. At small R, the correlation energies approach limiting values that are independent of Z while at intermediate R, systems with Z > 1 exhibit a characteristic maximum in the correlation energy resulting from an increase in the angular correlation energy which is offset by a decrease in the radial correlation energy.
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