Optical excitations in hematite (α-Fe₂O₃) via embedded cluster models: A CASPT2 study

Chemistry

• Photoexcitation 100%
• Cluster Model 100%
• Hematite 100%
• Excited State 42%
• Density Functional Theory 14%
• k·p perturbation theory 14%
• Molecular Orbital 14%
• Spin State 14%
• Optical Spectroscopy 14%
• Field Theory 14%
• Solar Energy 14%
• CASSCF Calculation 14%

Physics

• Excitation 100%
• Spectra 66%
• Electron Energy 33%
• Perturbation Theory 33%
• Water Splitting 33%
• Density Functional Theory 33%
• Photoanode 33%
• Solar Energy 33%
• Self Consistent Field 33%

Keyphrases

• Embedded Cluster 100%
• Peak Assignment 16%
• Water Splitting Reaction 16%
• High-lying Excited States 16%