Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

2018 ◽  
Vol 14 (8) ◽  
pp. 4010-4027 ◽  
Author(s):  
Mariusz Radoń ◽  
Gabriela Drabik
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ligand Field ◽  
Spin States ◽  
Aqua Complexes ◽  
Solvation Effects

The electronic structure of LaO: Ligand field versus ab initio calculations

1995 ◽  
Vol 103 (18) ◽  
pp. 8004-8013 ◽  
Author(s):  
Joël Schamps ◽  
Mohammed Bencheikh ◽  
Jean‐Claude Barthelat ◽  
Robert W. Field
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ligand Field ◽  
Field Versus

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

Axial Ligation in Ytterbium(III) DOTAM Complexes Rationalized with Multireference and Ligand-Field ab Initio Calculations

2020 ◽  
Vol 124 (7) ◽  
pp. 1362-1371 ◽  
Author(s):  
Aurora Rodríguez-Rodríguez ◽  
Ángela Arnosa-Prieto ◽  
Isabel Brandariz ◽  
David Esteban-Gómez ◽  
Carlos Platas-Iglesias
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ligand Field ◽  
Axial Ligation
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