Partition of the electronic energy of the PM7 method <i>via</i> the interacting quantum atoms approach-Reference-Cited by-同舟云学术

Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach

Published:2022 Issue:32 Volume:24 Page:19521-19530
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Salazar-Lozas Hugo¹^ORCID,Guevara-Vela José Manuel²^ORCID,Pendás Ángel Martín³^ORCID,Francisco Evelio³^ORCID,Rocha-Rinza Tomás¹^ORCID

Affiliation:

1. Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Alcaldía Coyoacán C.P. 04510, Ciudad de México, Mexico

2. MDEA Materials Institute, C/Eric Kandel 2, 28906 - Getafe, Madrid, Spain

3. Departamento de Química Física y Analítica, Universidad de Oviedo, Julián Claveria 8, 33006, Oviedo, Spain

Abstract

We put forward a partition of the electronic energy E of semiempirical methods based on topological wavefunction analysis. This division of E leads to valuable physical insights of complex systems.

Funder

Consejo Nacional de Ciencia y Tecnología

Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02013K

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