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In pursuit of negative Fukui functions: molecules with very small band gaps.
- Source :
-
Journal of Molecular Modeling . Mar2014, Vol. 20 Issue 3, p1-7. 7p. - Publication Year :
- 2014
-
Abstract
- A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions to a chemically significant extent is reported. While regions with negative Fukui functions were observed, significantly negative values for the atom-condensed Fukui functions were not observed. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]
- Subjects :
- *MOLECULAR structure
*BAND gaps
*MOLECULAR dynamics
*CHEMICAL bonds
*ATOMS
Subjects
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 20
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 95064205
- Full Text :
- https://doi.org/10.1007/s00894-014-2162-3