Charge-displacement analysis for excited states

J Chem Phys. 2014 Feb 7;140(5):054110. doi: 10.1063/1.4863411.

Abstract

We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Electrons*
  • Ethylenes / chemistry
  • Formaldehyde / chemistry
  • Hydrogen / chemistry*

Substances

  • Ethylenes
  • Formaldehyde
  • Hydrogen
  • ethylene