How is Coupled Cluster Theory Applied in Catalysis Research?
Researchers use Coupled Cluster theory to study various aspects of catalysis, including:
Reaction Pathways: Mapping out potential energy surfaces to identify transition states and intermediates. Activation Barriers: Calculating the energy barriers for catalytic reactions to understand the efficiency of a catalyst. Electronic Properties: Investigating the electronic structures of catalysts to understand their reactivity and selectivity. Spectroscopic Properties: Predicting spectroscopic signatures to compare with experimental data for validation.
