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In simplest terms, a potential energy surface or PES is a mathematical or graphical representation of the relation between energy of a molecule and its geometry. The methods for describing the potential energy are broken down into a classical mechanics interpretation (molecular mechanics) and a quantum mechanical interpretation.
Potential energy is the energy by virtue of an object's position relative to other objects. [6] Potential energy is often associated with restoring forces such as a spring or the force of gravity. The action of stretching a spring or lifting a mass is performed by an external force that works against the force field of the potential.
Energy profiles describe potential energy as a function of geometrical variables (PES in any dimension are independent of time and temperature). H+H2 Potential energy surface. We have different relevant elements in the 2-D PES: The 2-D plot shows the minima points where we find reactants, the products and the saddle point or transition state.
A thermodynamic potential (or more accurately, a thermodynamic potential energy) [1] [2] is a scalar quantity used to represent the thermodynamic state of a system. Just as in mechanics , where potential energy is defined as capacity to do work, similarly different potentials have different meanings.
English: Potential energy diagram for ammonia synthesis. Source converted by Imalipusram. Source: ... some details may not fully reflect the modified file. Width: 983:
For two pairwise interacting point particles, the gravitational potential energy is the work that an outside agent must do in order to to quasi-statically bring the masses together (which is therefore, exactly opposite the work done by the gravitational field on the masses): = = =, where is the displacement vector between the two particles, = | | is the distance between the two particles, and ...
The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop interacting at infinite distance, as shown in the Figure.
Transition state structures can be determined by searching for first-order saddle points on the potential energy surface (PES) of the chemical species of interest. [4] A first-order saddle point is a critical point of index one, that is, a position on the PES corresponding to a minimum in all directions except one.
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