Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands-Reference-Cited by-同舟云学术

Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands

Published:2023 Issue:7 Volume:25 Page:5592-5601
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zapata-Escobar Andy D.¹,Pakhira Srimanta²,Barroso-Flores Joaquin³,Aucar Gustavo A.¹⁴,Mendoza-Cortes Jose L.⁵⁶^ORCID

Affiliation:

1. Institute of Modelling and Innovation on Technology (IMIT), CONICET-UNNE, Argentina

2. Department of Physics, Department of Metallurgy Engineering and Materials Science (MEMS), Centre for Advanced Electronics (CAE), Indian Institute of Technology Indore (IIT Indore), Simrol, Khandwa Road, Indore, 453552, Madhya Pradesh (M.P.), India

3. Instituto de Química, Universidad Nacional Autónoma de México (UNAM), Circuito Exterior SN, Ciudad Universitaria, Coyoacán CP, 04510 Ciudad de Mexico, Mexico

4. Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina, Argentina

5. Department of Physics, Scientific Computing, Material Sciences and Engineering, High-Performance Material Institute, Condensed Matter-High Magnetic Field National Lab, Florida State University, Tallahassee, FL, 32310, USA

6. Department of Chemical and Biomedical Engineering, FAMU-FSU Joint College of Engineering, Tallahassee, FL 32310, USA

Abstract

The nuclear waste problem is one of the main interests of rare earth and actinide element chemistry. Here we present the analysis of frontier orbitals and bonding energy of actinide-organic complexes through four-component relativistic calculations.

Funder

Fondo para la Investigación Científica y Tecnológica

Department of Biotechnology, Ministry of Science and Technology, India

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05399C

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