Molecular electrostatic potentials: A topographical study

• DOI: 10.1063/1.462710
• Publication Date: 2002-07-26T12:21:38Z
• Authors: Shridhar R. Gadre; Sudhir A. Kulkarni; Indira H. Shrivas...
• Keywords: Rank (graph theory); Feature (linguistics)

The topography of the molecular electrostatic potential (MESP) is studied for some small neutral molecules and OH− ion. Different kinds critical points (CP’s) rank 3 are identified their occurrences discussed. correlation these CP’s with structure brought out. Bond ellipticities determined in terms curvatures bond CP’s. These show trends similar to those reported by Bader et al. [J. Am. Chem. Soc. 105, 5061 (1983)]. A typical example illustrates existence a degenerate nonisolated ring CP’s, which rather unique feature topology MESP linear molecules. Some suggestive arguments suitable examples, regarding indeterminacy have been made.