Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

D. Guerra, R. Contreras, P. Pérez, P. Fuentealba

Resultado de la investigación: Article

11 Citas (Scopus)

Resumen

In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, the mathematical framework of the spin polarized version of the chemical reactivity indices have been completed. Furthermore, new linear response functions have been defined and their relationship with the softness hierarchy are exposed. Finally, the importance of some of these indices has been illustrated for the reactivity pattern of open shell molecules.

Idioma originalEnglish
Páginas (desde-hasta)37-43
Número de páginas7
PublicaciónChemical Physics Letters
Volumen419
N.º1-3
DOI
EstadoPublished - 15 feb 2006

Huella dactilar

Chemical reactivity
softness
Density functional theory
hardness
Hardness
density functional theory
Molecules
reactivity
hierarchies
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

@article{b250540f4566438fb3f0d10dbebe00af,
title = "Hardness and softness kernels, and related indices in the spin polarized version of density functional theory",
abstract = "In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, the mathematical framework of the spin polarized version of the chemical reactivity indices have been completed. Furthermore, new linear response functions have been defined and their relationship with the softness hierarchy are exposed. Finally, the importance of some of these indices has been illustrated for the reactivity pattern of open shell molecules.",
author = "D. Guerra and R. Contreras and P. P{\'e}rez and P. Fuentealba",
year = "2006",
month = "2",
day = "15",
doi = "10.1016/j.cplett.2005.11.039",
language = "English",
volume = "419",
pages = "37--43",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

Hardness and softness kernels, and related indices in the spin polarized version of density functional theory. / Guerra, D.; Contreras, R.; Pérez, P.; Fuentealba, P.

En: Chemical Physics Letters, Vol. 419, N.º 1-3, 15.02.2006, p. 37-43.

Resultado de la investigación: Article

TY - JOUR

T1 - Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

AU - Guerra, D.

AU - Contreras, R.

AU - Pérez, P.

AU - Fuentealba, P.

PY - 2006/2/15

Y1 - 2006/2/15

N2 - In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, the mathematical framework of the spin polarized version of the chemical reactivity indices have been completed. Furthermore, new linear response functions have been defined and their relationship with the softness hierarchy are exposed. Finally, the importance of some of these indices has been illustrated for the reactivity pattern of open shell molecules.

AB - In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, the mathematical framework of the spin polarized version of the chemical reactivity indices have been completed. Furthermore, new linear response functions have been defined and their relationship with the softness hierarchy are exposed. Finally, the importance of some of these indices has been illustrated for the reactivity pattern of open shell molecules.

UR - http://www.scopus.com/inward/record.url?scp=31544452085&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.11.039

DO - 10.1016/j.cplett.2005.11.039

M3 - Article

AN - SCOPUS:31544452085

VL - 419

SP - 37

EP - 43

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -