What Methods are Used to Study Correlation Effects?
Several computational and experimental techniques are employed to study correlation effects in catalysis:
Density Functional Theory (DFT):DFT is a widely used computational method that can incorporate electron correlation to various extents, providing insights into electronic structures and reaction mechanisms. Quantum Chemistry Methods: Advanced quantum chemistry methods, such as Coupled Cluster Theory and Configuration Interaction, offer more accurate treatments of electron correlation but are computationally more demanding. Spectroscopic Techniques: Experimental techniques like X-ray Photoelectron Spectroscopy (XPS) and Ultraviolet Photoelectron Spectroscopy (UPS) can provide information on electronic states and their interactions.
