Chapter 4 Nuclear charge density distributions in quantum chemistry

Abstract

This chapter presents a discussion of nuclear structure, with emphasis to nuclear charge density distributions and their use in electronic structure calculations. First, nuclear structure is discussed on the basis of general, non-spherical nuclear charge and current density distributions. Several spherical models, widely used to represent the nuclear charge density distributions, are discussed in full detail. The important effects on single-particle functions and energies, due to the change from the point-like nucleus to an extended nucleus, are demonstrated for the one-electron atom as a simple example. The application of finite nucleus models in standard electronic structure calculations for many-electron systems is discussed, as are special topics like, e.g., higher quantum electrodynamic effects and parity non-conservation.