Journal
CHEMPHYSCHEM
Volume 13, Issue 15, Pages 3462-3465Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201200500
Keywords
bonding; computational chemistry; electron density; electron localization function; single exponential decay detector
Funding
- International PhD-studies program at the Faculty of Chemistry Jagiellonian University within the Foundation for Polish Science MPD Program
- EU European Regional Development Fund
- Swiss National Science Foundation [200020/134791/1]
- Swiss National Science Foundation (SNF) [200020_134791] Funding Source: Swiss National Science Foundation (SNF)
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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.
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