Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions

Abstract

In electronic structure theory, the charge distribution of a nucleus is usually approximated by point charge, Gaussian function, or homogeneously charged sphere, because they have an analytical nuclear attraction integral (NAI) formula. However, these functions do not always provide good approximations for nuclei with large mass number. The two‐parameter Fermi (2pF) distribution and more realistic distributions describe well even nuclei with large mass number but do not have analytical NAI formulas. We propose a new function model called augmented Gaussian 12 (AG12), which has sufficient number of parameters and analytical NAI formulas. With the proposed fitting scheme, the AG12 charge distribution model optimally reproduces 2pF and the more realistic charge distributions. Moreover, AG12 fitted to 2pF model reproduces the energy difference of hydrogen‐like ions well between the Gaussian distribution and 2pF models. Calculations using AG12 also suggested necessity to use more realistic nuclear charge distributions than 2pF.