The Source Function Concept in Chemistry

Carlo Gatti^a,b,*

1. CNR-SCITEC, Istituto di Scienze e Tecnologie Chimiche “Giulio Natta”, sezione di via Golgi, via Golgi 19, 20133 Milano, Italy
2. Istituto Lombardo, Accademia di Scienze e Lettere, via Brera 28, 20100 Milano, Italy

Correspondence: c.gatti@scitec.cnr.it, ORCID: https://orcid.org/0000-0002-0047-1596

Abstract

In this talk, I will review the concept of the Source Function (SF) in Chemistry. Broadly speaking, the SF provides a framework for interpreting the local value of a chemically relevant scalar function as the cumulative result of contributions arising from all other regions of molecular space, which may either enhance or oppose that value. These contributions correspond to positive or negative sources associated with concentration and depletion regions of the scalar function, weighted inversely by their distance from the point at which the scalar quantity is reconstructed.

The Source Function formalism has so far been applied to the electron density, electron spin density, and molecular electrostatic potential fields. Selected representative applications of these approaches will be briefly discussed.