화학공학소재연구정보센터
Chemical Physics Letters, Vol.454, No.4-6, 396-403, 2008
Electron-electron interactions between ELF basins
The electrostatic repulsions among the electrons that populate different attraction basins of the electron localization function (ELF) are numerically obtained for a number of simple test molecules. Differences in these interbasin repulsions are shown to provide a map onto the Gillespie-Nyholm rules of the valence shell electron pair repulsion model, and the reasons behind this correspondence are briefly analyzed. We think that these repulsion parameters, including the inter-basin exchange energy, which we relate to resonance and conjugation, open new avenues towards more quantitative ELF analyses. (c) 2008 Elsevier B.V. All rights reserved.