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.
N1 - Funding Information:
This work has been supported in part by the Millennium Nucleus for Applied Quantum Mechanics and Computational Chemistry, Grant No. P02-004-F (MIDEPLAN and CONICYT.), Fondecyt Grants 1050294, 1020069, 1030548, and also by Grants DI-15-04, DI-08-05 from Universidad Andrés Bello. D.G. is grateful to Universidad Andrés Bello for a graduate fellowship.
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
SN - 0009-2614
VL - 419
SP - 37
EP - 43
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -