Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential

In a recent paper [J. Am. Chem. Soc. 2000, 122, 2010], the authors explored variational principles that help one understand chemical reactivity on the basis of the changes in electron density associated with a chemical reaction. Here, similar methods are used to explore the effect changing the external potential has on chemical reactivity. Four new indices are defined: (1) a potential energy surface that results from the second-order truncation …