What are the Applications of Post Hartree-Fock Methods in Catalysis?
These methods are employed in various aspects of catalysis, such as:
- Reaction Mechanism Elucidation: Understanding the detailed steps and intermediates in catalytic cycles. - Transition State Optimization: Identifying and optimizing transition states to understand reaction kinetics. - Thermochemical Calculations: Accurate computation of reaction energies and activation barriers. - Spectroscopic Property Prediction: Calculating properties like NMR chemical shifts and IR frequencies to compare with experimental data.
