Now showing items 1-10 of 12
In pursuit of negative Fukui functions: Molecules with very small band gaps
(Springer Verlag, 2014)
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 ...
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the ...
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
AN EMPIRICAL WAY TO CORRECT SOME DRAWBACKS OF MULLIKEN POPULATION ANALYSIS
(SOC CHILENA QUIMICA, 2009-12)
The problem of negative electronic populations and of occupation numbers greater than 2 has plagued Mulliken Population Analysis since the very beginning. Through the analysis of three model molecular systems, several basis ...
A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2-8)
(John Wiley and Sons Inc., 2009)
A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Lin to Csn (n = 2-8) has been done. The geometries of some isomers of the neutral, positive, and negative ...
Estudios teóricos de nanoestructuras de carbono toroidales
Given the spatial geometry of the carbon nanotoro, their physical and chemical properties were calculated throuht the Theory of Density Functional, using the functional PW91 GGa, the molecule is assumed to be as an ...