Re and Br X-ray absorption near-edge structure study of the ground and excited states of [ReBr(CO)₃(bpy)] interpreted by DFT and TD-DFT calculations

Keyphrases

• Molecular Orbital 100%
• Excited States 100%
• X-ray Absorption Near Edge Structure (XANES) 100%
• Time-dependent Density Functional Theory Calculation 100%
• Time-resolved 66%
• K-edge 66%
• White Line 66%
• Time-dependent Density Functional Theory 66%
• Pre-edge 66%
• Laser Pulse 33%
• Spin Density 33%
• Electronic Excitation 33%
• Low-lying 33%
• High Energy 33%
• Experimental Spectra 33%
• Steady State 33%
• Low-lying Excited States 33%
• Quantum Chemical Calculations 33%
• Multiple Scattering 33%
• Electronic Transitions 33%
• Spin-orbit 33%
• Orbital Transition 33%
• Depopulation 33%
• Scattering Feature 33%
• State-resolved 33%
• Steady Time 33%
• Delocalized State 33%
• Time-frequency Spectrum 33%
• Transition Energy 33%
• Density Change 33%
• Pulse Excitation 33%
• Edge Absorption 33%
• X-ray Absorption Spectra 33%
• Electronic Excited States 33%
• Change Characteristics 33%
• Steady-state Time 33%
• Ligand-to-metal Charge Transfer 33%
• 355 Nm Laser 33%
• Charge-transfer Character 33%
• Edge Feature 33%
• Charge Change 33%
• Edge Spectrum 33%
• Relativistic Spin 33%
• Delocalized Molecular Orbitals 33%
• Edge Scattering 33%
• Ionization Edge 33%
• Steady-state Mode 33%

Chemistry

• Molecular Orbital 100%
• Ground State 100%
• Excited State 100%
• Density Functional Theory 100%
• X-Ray Absorption Near Edge Structure 100%
• Time-Dependent Density Functional Theory 100%
• Electronic Excitation 25%
• Laser Pulse 25%
• Quantum Chemical Calculations 25%
• Spin State 25%
• Excited Electronic State 25%
• Electronic Transition 25%
• X-Ray Absorption Spectra 25%