Core-electron contributions to the molecular magnetic response-Reference-Cited by-同舟云学术

Core-electron contributions to the molecular magnetic response

Published:2022 Issue:20 Volume:24 Page:12158-12166
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Orozco-Ic Mesías¹^ORCID,Charistos Nickolas D.²^ORCID,Muñoz-Castro Alvaro³^ORCID,Islas Rafael⁴,Sundholm Dage¹^ORCID,Merino Gabriel⁵^ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FIN-00014 Helsinki, Finland

2. Aristotle University of Thessaloniki, Department of Chemistry, Laboratory of Quantum and Computational Chemistry, Thessaloniki, 54 124, Greece

3. Grupo de Química Inorgánica y Materiales Moleculares, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, Santiago, Chile

4. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, 8370146, Santiago, Chile

5. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., Mexico

Abstract

Dissecting the magnetic shielding tensor using natural localized molecular orbitals leads to an anomalous contribution from the core electrons. We solve this problem by computing the core- and σ-contributions to the magnetic response by removing the valence electrons (RVE).

Funder

Academy of Finland

Magnus Ehrnroothin Säätiö

Consejo Nacional de Ciencia y Tecnología

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/D1CP05713H

Reference52 articles.

1. Introduction: Aromaticity