Potential Energy Surface of the System of Three Atoms

Key Points

• To calculate and characterize the potential energy surface governing the geometric configurations and reaction dynamics of a three-atom system.
• Quantum-chemical modeling of triatomic molecular configurations across various interatomic distances.
• Evaluation of electronic energy landscapes and stationary points for three-body interactions.
• Mapped the topological features, energy minima, and transition states of the triatomic potential energy surface.
• Identified critical energy pathways and barriers governing atomic collisions and molecular dissociation.