What Are the Key Quantum Mechanical Methods Used in Catalysis?
Several quantum mechanical methods are pivotal in catalysis research:
Density Functional Theory (DFT): This method approximates the electronic structure of molecules and materials, providing insights into reaction energetics and activation barriers. Hartree-Fock (HF): A method for determining the wave function and energy of a quantum many-body system in a stationary state. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules, allowing for the study of dynamic processes in catalysis. Quantum Monte Carlo (QMC): A statistical method used to solve the Schrödinger equation for complex systems, providing highly accurate results for electronic properties.
