The electrostatic potential and its use in quantum crystallography:

A timeline

Jane S. Murray

Department of Chemistry, University of New Orleans, New Orleans, LA 70148 USA

e-mail: jane.s.murray@gmail.com

Abstract: The use of the electrostatic potential V(r) in chemistry was pioneered by Scrocco and Tomasi in the 1970’s as a tool for understanding the ensuing interactions that might occur between molecules. In early papers plots of V(r) were often shown as two-dimensional contour plots; it was not for nearly two decades that it became commonplace (and extremely useful) to plot electrostatic potentials on molecular surfaces. In this presentation some of this earlier work will be briefly summarized. Then computational adventures that involve changing iso-density envelopes to address both the strengths of intermolecular and intramolecular interactions will be discussed. A particular focus of this talk will be upon how the electrostatic potential is clearly a useful tool in understanding experimental and quantum crystallography.