Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function

Piotr de Silva, Jacek Korchowiec, Tomasz A. Wesolowski

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We introduce a new tool (single exponential decay detector: SEDD) to extract information about bonding and localization in atoms, molecules, or molecular assemblies. The practical evaluation of SEDD does not require any explicit information about the orbitals. The only quantity needed is the electron density (calculated or experimental) and its derivatives up to the second order.
Original languageEnglish
JournalChemPhysChem
Volume13
Issue number15
Pages (from-to)3462-3465
Number of pages4
ISSN1439-4235
DOIs
Publication statusPublished - 2012
Externally publishedYes

Keywords

  • Bonding
  • Computational chemistry
  • Electron density
  • Electron localization function
  • Single exponential decay detector

Cite this