TY - JOUR
T1 - Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America
AU - Macleod-Carey, Desmond
AU - Caramori, Giovanni F.
AU - Guajardo-Maturana, Raúl
AU - Paez-Hernandez, Dayan
AU - Muñoz-Castro, Alvaro
AU - Arratia-Perez, Ramiro
N1 - Funding Information:
Fondo Nacional de Desarrollo Científico y Tecnológico, Grant/Award Number: 1180683; FAPESP; CNPq; Millennium Initiative; Fondecyt
Funding Information:
We thank Fondecyt 1150629, 1180683, 3160682 and Millennium Initiative for funding the work presented here. CNPq, Grant/Award Numbers:
Publisher Copyright:
© 2018 Wiley Periodicals, Inc.
PY - 2019/1/15
Y1 - 2019/1/15
N2 - 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.
AB - 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.
KW - Actinides
KW - Heavy Elements
KW - Lanthanide
KW - Relativistic effects
KW - Spin-Orbit
UR - http://www.scopus.com/inward/record.url?scp=85055476540&partnerID=8YFLogxK
U2 - 10.1002/qua.25777
DO - 10.1002/qua.25777
M3 - Review article
AN - SCOPUS:85055476540
SN - 0020-7608
VL - 119
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 2
M1 - e25777
ER -