Potential Energy Surface

Concept Covered: Potential energy surface (PES) is foundation of molecular dynamics as Peacock is to all birds in India. This collage takes us to beautiful journey of PESs. It starts with two dimensional potential energy curve, general features of PES, saddle point (transitionstate, ∆H, potential well, lowest energy reaction pathstate), and reaction coordinate, non reactive/reactive Trajectory.F+ HCl---->F-H + Cl (Exothermic reaction), potential energy surface for a reaction as a contour diagram

Endothermic reaction Ozone---àIso Ozone , ∆H=+5kcal/mol ,ozone isomerisazion reaction surface: local minima on PES where reactant is ozone,while product is iso ozone, saddle point connecting local minima, at saddle point ∆E/∆Q=0, where Q is a reaction coordinate is also shown in PES.

Contours maps of FHCCH^- and FHF^- ions . Top of Peacock shows celebrated collinear and non collinear PES of H+H2--à H2+H. The fundamental equation , Schrodinger wave equation H Ψ=EΨ to get energy values for plotting PESs is shown as carpet.

Take home message is Potential energy surfaces: the key to structure, dynamics, and thermodynamics The reason we care about potential energy surfaces is because they can help in giving us understanding of reaction mechanisms