Showing papers by "Vienna University of Technology published in 1967"

Reactivity kernels, the normal modes of chemical reactivity, and the hardness and softness spectra

Abstract: Chemical reactivity theory provides a basis for predicting the reactive proclivities of molecular or condensed systems. The frontier‐orbital concepts of Fukui, as generalized by Parr and collaborators within the framework of density‐functional theory, were developed further by us in a previous paper (I) [J. Chem. Phys. 101, 8988 (1994)]. Nevertheless, five aspects of the theory still require further development; the reactivities are defined as local responses to global stimuli instead of nonlocal responses to local stimuli; there are ambiguities associated with the existence of energy bands in condensed systems; the theory is static and does not properly incorporate the internal dynamics of the reacting systems; the theory focuses on responses without a corresponding definition of chemical stimuli; and no connection is made with the potential energy surface and the reaction pathway. In the present paper, we concentrate on gapless systems extended in at least one dimension, metals, semimetals, and insulato...