These calculations typically involve several steps:
1.
Modeling the System: The first step is to create a computational model of the catalytic system, which includes the catalyst, reactants, products, and the environment.
2.
Choosing the Method: Various quantum chemical methods, such as
Density Functional Theory (DFT), post-Hartree-Fock methods, and semi-empirical methods, are available. The choice of method depends on the system's complexity and the desired accuracy.
3.
Solving the Schrödinger Equation: The chosen method is used to solve the Schrödinger equation for the system, providing the electronic structure and other properties.
4.
Analyzing the Results: The results are analyzed to understand the reaction mechanism, identify transition states, and determine activation energies and reaction intermediates.
