Using Electronic Structure Calculations To Investigate the Kinetics of Gas-Phase Ammonia Synthesis

Computational chemistry techniques are valuable tools for teaching concepts in thermodynamics and chemical kinetics. In this experiment, undergraduate physical chemistry students gain valuable, authentic experience with the tools of computational chemistry and a more "hands-on" interaction with the energy landscape of a chemical reaction. Students use electronic structure calculations to determine the geometry, vibrational frequencies, and energy of the reactants, products, intermediates, and transition states in a four-step gas-phase ammonia synthesis reaction. Using transition state theory, they construct the reaction coordinate diagram and calculate activation energies, rate constants, and equilibrium constants.