Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme

P. Fuentealba, E. Chamorro, C. Cárdenas

Resultado de la investigación: Article

25 Citas (Scopus)

Resumen

The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship among the noninteracting linear response function and a new Kohn-Sham softness hierarchy can be derived as defined in the present study. The thermodynamic-like structure of the mathematical equations is retained among the global, local, and nonlocal hierarchies of descriptors, yielding equations that present fewer approximations. In particular, it is stressed that the Kohn-Sham hardness is better approximated by the Kohn-Sham energy gap and, as previously emphasized, that the Kohn-Sham Fukui function is precisely equal to the square of the frontier orbital. The higher-order perturbational extensions have been outlined, and the analogue of a Fukui response function witmn the Kohn-Sham context has been derived.

Idioma originalEnglish
Páginas (desde-hasta)37-45
Número de páginas9
PublicaciónInternational Journal of Quantum Chemistry
Volumen107
N.º1
DOI
EstadoPublished - 1 ene 2007

Huella dactilar

hardness
reactivity
Hardness
hierarchies
analogs
Energy gap
softness
Thermodynamics
orbitals
thermodynamics
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

@article{2b68dfeea4e44c2bbddcbc23e33a976c,
title = "Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme",
abstract = "The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship among the noninteracting linear response function and a new Kohn-Sham softness hierarchy can be derived as defined in the present study. The thermodynamic-like structure of the mathematical equations is retained among the global, local, and nonlocal hierarchies of descriptors, yielding equations that present fewer approximations. In particular, it is stressed that the Kohn-Sham hardness is better approximated by the Kohn-Sham energy gap and, as previously emphasized, that the Kohn-Sham Fukui function is precisely equal to the square of the frontier orbital. The higher-order perturbational extensions have been outlined, and the analogue of a Fukui response function witmn the Kohn-Sham context has been derived.",
keywords = "DFT reactivity indices, Kohn-Sham scheme, Softness/hardness hierarchy",
author = "P. Fuentealba and E. Chamorro and C. C{\'a}rdenas",
year = "2007",
month = "1",
day = "1",
doi = "10.1002/qua.21021",
language = "English",
volume = "107",
pages = "37--45",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "1",

}

TY - JOUR

T1 - Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme

AU - Fuentealba, P.

AU - Chamorro, E.

AU - Cárdenas, C.

PY - 2007/1/1

Y1 - 2007/1/1

N2 - The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship among the noninteracting linear response function and a new Kohn-Sham softness hierarchy can be derived as defined in the present study. The thermodynamic-like structure of the mathematical equations is retained among the global, local, and nonlocal hierarchies of descriptors, yielding equations that present fewer approximations. In particular, it is stressed that the Kohn-Sham hardness is better approximated by the Kohn-Sham energy gap and, as previously emphasized, that the Kohn-Sham Fukui function is precisely equal to the square of the frontier orbital. The higher-order perturbational extensions have been outlined, and the analogue of a Fukui response function witmn the Kohn-Sham context has been derived.

AB - The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship among the noninteracting linear response function and a new Kohn-Sham softness hierarchy can be derived as defined in the present study. The thermodynamic-like structure of the mathematical equations is retained among the global, local, and nonlocal hierarchies of descriptors, yielding equations that present fewer approximations. In particular, it is stressed that the Kohn-Sham hardness is better approximated by the Kohn-Sham energy gap and, as previously emphasized, that the Kohn-Sham Fukui function is precisely equal to the square of the frontier orbital. The higher-order perturbational extensions have been outlined, and the analogue of a Fukui response function witmn the Kohn-Sham context has been derived.

KW - DFT reactivity indices

KW - Kohn-Sham scheme

KW - Softness/hardness hierarchy

UR - http://www.scopus.com/inward/record.url?scp=33751539853&partnerID=8YFLogxK

U2 - 10.1002/qua.21021

DO - 10.1002/qua.21021

M3 - Article

AN - SCOPUS:33751539853

VL - 107

SP - 37

EP - 45

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 1

ER -