Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is reproduced within the chemical accuracy. For the Hydrogen atom, the smooth approximations to the Coulomb potential are more accurate for higher angular momentum states. The transferability of the model potentials from an attractive interaction (Hydrogen atom) to a repulsive one (Harmonium and the uniform electron gas) is discussed.
翻译:光滑模型潜力,其中选有复制单电子原子频谱的参数,用来估计单一库伦潜能。即使这些潜力不模仿库伦奇特性,但大部分光谱都在化学精度范围内复制。对于氢原子来说,光滑接近库伦潜力对于更高的角动能状态来说更为精确。讨论了模型潜力从有吸引力的相互作用(Hydrogen原子)向令人厌恶的相互作用(Harmonium和统一的电子气体)的可转移性。