Computational Approaches to Studying Reaction Mechanisms and Transition States in Quantum Chemistry
DOI:
https://doi.org/10.31185/wjps.834Keywords:
Computational Chemistry, Reaction mechanisms, Transition states, Density Functional Theory (DFT).Abstract
The Computational chemistry plays a crucial role in understanding reaction mechanisms and transition states at the atomic level. Quantum mechanical methods, particularly Density Functional Theory (DFT), provide insights into electronic structures, energy landscapes, and reaction kinetics. This study explores computational techniques such as Transition State Theory (TST), the Nudged Elastic Band (NEB) method, and post-Hartree-Fock approaches to identify reaction pathways and energy barriers. Molecular Dynamics (MD) simulations further examine reaction dynamics over time under various conditions.
This analysis of model reactions highlights key transition states and activation energies, demonstrating that DFT-based methods balance computational efficiency and accuracy. NEB simulations effectively mapped minimum energy paths, while TST calculations provided reliable reaction rate constants. The integration of time-dependent DFT (TD-DFT) enabled the study of excited-state reaction dynamics, crucial for photochemical processes. These findings confirm that quantum mechanical simulations can accurately describe chemical transformations, aiding in the design of novel catalysts, materials, and pharmaceuticals.
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Copyright (c) 2025 Sarah Badri Jasim, Khalidah H. M. Al Furaiji, Asam Hussein Ali
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