Nuclear Charge Density Distributions in Quantum Chemistry

Nuclear charge density distributions in quantum chemistry 

In a large part of chemistry atomic nuclei are considered mainly as massive point-like centres of positive charge, which attract the surrounding electrons and repel other nuclei. The attractive and repulsive Coulomb interactions between the constituting particles, i.e., nuclei and electrons, as well as their kinetic energy, must be balanced if stable molecular structures are to be formed. The application of quantum mechanics to describe the behaviour of electrons and nuclei under these interactions finally leads — in connection with structure optimization according to the energy minimiza- 

On the other hand the atomic nuclei, which frequently also have a magnetic moment, can serve as most natural probes for the electronic structure of matter. Several experimental techniques in the field of magnetic resonance spectroscopy take advantage of this fact. It follows already from these quite general considerations, that a closer examination of models for extended nuclei is of importance in all quantum mechanical studies aiming at an accurate representation of the electronic structure in atoms, molecules, and solids. 

The present chapter deals with the representation of extended nuclei, and the use of suitable models for extended nuclei in theoretical approaches to the problem of electronic structure, with emphasis on the nuclear charge density distribution. We begin with a brief general description of nuclear 

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D. Andrae, Nuclear charge density distributions in quantum chemistry, in P. Schwerdtfeger (Ed.), Relativistic Electronic Structure Theory, Part 1, Fundamentals, Elsevier, Netherlands, 2002, pp. 203-258. 

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