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Review

Interacting Quantum Atoms—A Review

by
José Manuel Guevara-Vela
1,
Evelio Francisco
2,
Tomás Rocha-Rinza 
1 and
Ángel Martín Pendás
2,*
1
Institute of Chemistry, National Autonomous University of Mexico, Circuito Exterior, Ciudad Universitaria, Delegación Coyoacán C.P., Mexico City 04510, Mexico
2
Department of Analytical and Physical Chemistry, University of Oviedo, E-33006 Oviedo, Spain
*
Author to whom correspondence should be addressed.
Molecules 2020, 25(17), 4028; https://doi.org/10.3390/molecules25174028
Submission received: 30 July 2020 / Revised: 24 August 2020 / Accepted: 26 August 2020 / Published: 3 September 2020
(This article belongs to the Special Issue Electron Density Analysis Tools)

Abstract

The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent developments related to IQA. Finally, we want it to highlight a non-exhaustive, yet representative set of showcase examples about how to use IQA to shed light in different chemical problems. To accomplish this, we start by providing a brief context to justify the development of IQA as a real space alternative to other existent energy partition schemes of the non-relativistic energy of molecules. We then introduce a self-contained algebraic derivation of the methodological IQA ecosystem as well as an overview of how these formulations vary with the level of theory employed to obtain the molecular wavefunction upon which the IQA procedure relies. Finally, we review the several applications of IQA as examined by different research groups worldwide to investigate a wide variety of chemical problems.
Keywords: energy partition; IQA; bonding analysis energy partition; IQA; bonding analysis

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MDPI and ACS Style

Guevara-Vela, J.M.; Francisco, E.; Rocha-Rinza , T.; Martín Pendás, Á. Interacting Quantum Atoms—A Review. Molecules 2020, 25, 4028. https://doi.org/10.3390/molecules25174028

AMA Style

Guevara-Vela JM, Francisco E, Rocha-Rinza  T, Martín Pendás Á. Interacting Quantum Atoms—A Review. Molecules. 2020; 25(17):4028. https://doi.org/10.3390/molecules25174028

Chicago/Turabian Style

Guevara-Vela, José Manuel, Evelio Francisco, Tomás Rocha-Rinza , and Ángel Martín Pendás. 2020. "Interacting Quantum Atoms—A Review" Molecules 25, no. 17: 4028. https://doi.org/10.3390/molecules25174028

APA Style

Guevara-Vela, J. M., Francisco, E., Rocha-Rinza , T., & Martín Pendás, Á. (2020). Interacting Quantum Atoms—A Review. Molecules, 25(17), 4028. https://doi.org/10.3390/molecules25174028

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