Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory

摘要

A simple formalism devised to calculate the condensed-to-atoms Fukui function [R. R. Contreras, P. Fuentealba, M. Galvan, and P. Perez, Chem. Phys. Lett. 304, 405 (1999)] has been further analyzed within a spin-polarized density-functional theory framework. The model is based on a frozen-core approximation to these local reactivity indices [M. Galvan, A. Vela, and J. L. Gazquez, J. Phys. Chem. 92, 6470 (1988)], giving us an extended local reactivity description of systems based on the frontier spin-up and spin-down molecular orbitals. Degenerate molecular spin orbitals have been explicitly included in our model equations. Computational results for the nitric oxide (NO) and some simple carbene systems are presented in order to test the model. These quantities have been discussed in the context of changes both in charge density and spin density within the context of electron charge transfer or spin-polarization processes. (c) 2005 American Institute of Physics.