Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 9, Pages 2985-2990Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300558k
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Funding
- French National Research Agency [ANR 2010-BLAN-0807-01]
- Region Pays de la Loire (NUCSAN project)
- GENCI-CINES/IDRIS [2011-c2011085117]
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We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I-2 and At-2 species as a test set, we show that the ELF analysis is suitable to evaluate the spin-orbit effects on the electronic structure. Beyond these examples, this approach opens up new opportunities for the bonding analysis of large molecular systems involving heavy and superheavy elements.
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