Published in

American Chemical Society, The Journal of Physical Chemistry A, 45(115), p. 12459-12462, 2011

DOI: 10.1021/jp200731d

Links

Tools

Export citation

Search in Google Scholar

New Link between Conceptual Density Functional Theory and Electron Delocalization

Journal article published in 2011 by Eduard Matito ORCID, Mihai V. Putz
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

In this paper we give a new definition of the softness kernel based on the exchange-correlation density. This new kernel is shown to correspond to the change of electron fluctuation upon external perturbation, thus helping to bridge the gap between conceptual density functional theory and some tools describing electron localization in molecules. With the aid of a few computational calculations on diatomics we illustrate the performance of this new computational tool.