Hyperhardness and hypersoftness of atoms and their ions.

ABSTRACT:

Context

The theory of reactivity based on cDFT has been supplemented with the new method of calculating the atomic and local indices. With the use of previously derived relationship of the electron density gradient to the softness kernel and to the linear response function, we deliver theoretical analysis to obtain significant reactivity indices-the electron density derivatives: local softness and local hypersoftness together with the global hyperhardness index and the derivative of the global softness with respect to the number of electrons. The local derivatives have been applied in the calculation of responses of atoms to perturbation by an external potential by the alchemical approach. The vital role of the local softness has been confirmed; the potential role of the hypersoftn

SUBMITTER: Zaklika J 

PROVIDER: S-EPMC11416423 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature