A naïve geometrical perspective of Fukui functions: Definition of Fukui function skew symmetric matrices described on density function sets

Abstract:

Recent description on density function (DF) sets of origin shifts is used in the present work to describe in a simple way Fukui functions. The present paper discusses first the possibilities and nuances of the origin shift in sets of three DF, formed by cation, neutral and anion functions; then uses quantum similarity techniques to analyze the resultant origin shifted DF sets. Extension of the origin shift in arbitrary sets of DF is also discussed, with a final application over the structure of a single DF itself in terms of the MO shape functions basis set. © 2012 Springer Science+Business Media New York.

Año de publicación:

2013

Keywords:

• fukui functions
• Density functions (DF)
• Ionic states DF sets
• MO shape functions
• Origin shift of a DF set
• Quantum Similarity

Fuente:

scopus