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Well-normalized charge-transfer models: a more...
Journal article

Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle

Abstract

We provide a general (yet elementary) proof of Pearson’s hard/soft acid/base principle. Contrary to previous attempts to justify this rule, we go beyond the venerable parabolic model of Parr and Pearson. This new treatment encompasses more realistic E versus N dependencies, while emphasizing the importance of the correct normalization of these models.

Authors

Miranda-Quintana RA; Ayers PW; Heidar-Zadeh F

Journal

Theoretical Chemistry Accounts, Vol. 140, No. 10,

Publisher

Springer Nature

Publication Date

10 2021

DOI

10.1007/s00214-021-02840-y

ISSN

1432-881X