ELECTRON LOCALIZATION IN MOLECULES - A COMPARATIVE-STUDY OF SCALAR FIELDS

The features of electron localization molecules as portrayed by electr on density and its Laplacian, electron localization function and elect rostatic potential are compared and contrasted. The usual chemical bon ding information is furnished by all these scalar fields. The unusual charge localization patterns exhibited by the rigorous topography of t he molecular electrostatic potential are found to be of great value fo r explaining the classical chemical terms such as lone pairs, pi bonds , etc. The structural features brought out by the molecular electrosta tic potential resemble those obtained from the application of Linnett theory. Furthermore, such topographical investigation provides deeper insights into the long-range, predominantly electrostatic interactions . They are expected to be of great utility for understanding interacti ons of biomolecules, catalysts (such as zeolites) and drugs.