PES – POTENTIAL ENERGY SURFACE

Within the adiabatic (or Born-Oppenheimer) approximation, the total energy of an atomic or molecular system can be represented as (hyper)surface where the nuclei positions are its coordinates. It has 3N-5 dimensions, where N is the number of atoms.

The minimum points on the PES correspond to equilibrium structures, whereas the maxima represent transition state structures.

 

 

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