Evaluating the electronic structure of formal Ln^II ions in Ln^II(C₅H₄SiMe₃)₃^1- using XANES spectroscopy and DFT calculations

Keyphrases

• Electronic Structure 100%
• Density Functional Calculations 100%
• Electronic Configuration 100%
• X-ray Absorption Near Edge Structure (XANES) 100%
• Ground State Density 100%
• Multi-configuration 50%
• Density Functional Theory 50%
• Lanthanides 50%
• CASPT2 50%
• Ligand Environment 50%
• Oxidation State 50%
• Transition Dipole Moment 50%
• Comparison with a Standard 50%
• Second-order Perturbation 50%
• Cryptands 50%
• Functional Transition 50%
• Dipole Moment Calculation 50%
• Configurational Approach 50%
• Complete Active Space 50%
• Symmetric Ligands 50%
• Theoretical Correction 50%

Chemistry

• Electronic State 100%
• Spectroscopy 100%
• XANES Spectroscopy 100%
• Density Functional Theory 100%
• Ground State 66%
• electronics 66%
• Dipole Moment 33%
• Lanthanoid Atom 33%
• Cryptand 33%
• Point Group C3h 33%