Are "GAPT Charges" Really Just Charges?

ABSTRACT: Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to "standard" partition schemes. We take this opportunity to explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and quantum theory of atoms in molecules (QTAIM)

SUBMITTER: Richter WE 

PROVIDER: S-EPMC8391781 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature