3 years ago

The HSAB principle from a finite-temperature grand-canonical perspective

Paul W. Ayers, Ramón Alain Miranda-Quintana, Taewon David Kim, Carlos Cárdenas


We provide a new proof for Pearson’s hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number of electrons. Instead, we use the more physically grounded finite-temperature formulation of the grand-canonical ensemble. We show that under the usual assumptions regarding the chemical potentials and hardnesses of the involved species, the HSAB rule holds for a wide range of temperatures.

Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2167-y

DOI: 10.1007/s00214-017-2167-y

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