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Are "GAPT Charges" Really Just Charges?
Richter, Wagner E; Duarte, Leonardo J; Bruns, Roy E.
Afiliação
  • Richter WE; Department of Chemical Engineering, Federal University of Technology-Paraná, Ponta Grossa 84017-220, PR, Brazil.
  • Duarte LJ; Institute of Chemistry, State University of Campinas, Campinas 13083-861, SP, Brazil.
  • Bruns RE; Institute of Chemistry, State University of Campinas, Campinas 13083-861, SP, Brazil.
J Chem Inf Model ; 61(8): 3881-3890, 2021 08 23.
Article em En | MEDLINE | ID: mdl-34324335
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) charges are strongly correlated with one another, even though they seem to be constructed under very different frameworks. Similar to GAPT, infrared charges (also derived from atomic polar tensors of planar molecules) are also shown to provide an improved interpretation if they are described as a combination of static charges and changing atomic dipoles rather than just experimental static atomic charges.
Assuntos

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica Idioma: En Revista: J Chem Inf Model Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica Idioma: En Revista: J Chem Inf Model Ano de publicação: 2021 Tipo de documento: Article