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 language | English |
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Journal | ChemPhysChem |
Volume | 13 |
Issue number | 15 |
Pages (from-to) | 3462-3465 |
Number of pages | 4 |
ISSN | 1439-4235 |
DOIs | |
Publication status | Published - 2012 |
Externally published | Yes |
Keywords
- Bonding
- Computational chemistry
- Electron density
- Electron localization function
- Single exponential decay detector