Electronic Electrostatic Potentials of Molecules, Local Hardness, Local Polarizability and Local Ionization Energy

Authors: Jin, P.¹; Murray, J.S.²; Politzer, P.²

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 373-385(13)

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Abstract:

The significance of the total molecular electrostatic potential V_tot(r) is well established. However much less attention has been given to its component due to the electrons alone, V_el(r). In this paper, we examine the features of V_el(r) for a group of six molecules, and contrast them to those of V_tot(r). We also assess a proposed relationship between |V_el(r)| and local hardness &eta(r), an index of chemical reactivity. We conclude that it is not generally valid, and that better measures of η(r) are the local ionization energy I_S(r) and the inverse of the local polarizability α(r).

Keywords: ELECTRONIC ELECTROSTATIC POTENTIAL; LOCAL HARDNESS; LOCAL POLARIZABILITY; LOCAL IONIZATION ENERGY

Document Type: Research article

Affiliations: 1: Department of Chemistry, University of New Orleans, New Orleans, LA 70148 USA 2: Department of Chemistry, University of New Orleans, New Orleans, LA 70148 USA; Department of Chemistry, Cleveland State University, Cleveland, OH 44115 USA

Publication date: 2007-11-01