Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

The inclusion of relativistic effects to understand chemical structures and related properties brings to the scientific community challenging study cases, showing the rich diversity of chemical behavior of the different elements along the periodic table. The results highlighted here represent applic...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2019-01, Vol.119 (2), p.n/a
Main Authors: Macleod‐Carey, Desmond, Caramori, Giovanni F., Guajardo‐Maturana, Raúl, Paez‐Hernandez, Dayan, Muñoz‐Castro, Alvaro, Arratia‐Perez, Ramiro
Format: Article
Language:English
Subjects:
Actinides
Chemistry
Heavy Elements
Lanthanide
Magnetic properties
Mathematical analysis
Optical properties
Organic chemistry
Periodic table
Physical chemistry
Quantum physics
Relativism
Relativistic effects
Spin‐Orbit
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The inclusion of relativistic effects to understand chemical structures and related properties brings to the scientific community challenging study cases, showing the rich diversity of chemical behavior of the different elements along the periodic table. The results highlighted here represent applications of relativistic methodologies to study the nature of bonding and a prediction of optical and magnetic properties of meaningful chemical entities containing heavy atoms, all made in Latin America. The good agreement between calculated and experimental observables in many molecular and cluster‐like systems ratifies that relativistic methods are appropriate to describe these entities realistically. We expect to enhance our knowledge in these methodologies, currently included in doctoral programs in our region. Here we summarized part of the contribution to the relativistic computational chemistry field, highlighting the good agreement with experimental observables in a large number of molecular and cluster systems, which confirms that relativistic methods are appropriate to describe these entities correctly. We expect to enhance our knowledge in these methodologies, currently included in doctoral programs in Latin America.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25777