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A potential energy surface (PES) or energy landscape describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy ...
Figure 5 shows an example of a cross section, represented by the plane, taken along the reaction coordinate and the potential energy is represented as a function or composite of two geometric variables to form a 2-D energy surface. In principle, the potential energy function can depend on N variables but since an accurate visual representation ...
Another class of machine-learned interatomic potential is the Gaussian approximation potential (GAP), [87] [88] [89] which combines compact descriptors of local atomic environments [90] with Gaussian process regression [91] to machine learn the potential energy surface of a given system.
In this type of plot (Figure 1), each axis represents a unique reaction coordinate, the corners represent local minima along the potential surface such as reactants, products or intermediates and the energy axis projects vertically out of the page. Changing a single reaction parameter can change the height of one or more of the corners of the plot.
In chemistry, an activated complex represents a collection of intermediate structures in a chemical reaction when bonds are breaking and forming. The activated complex is an arrangement of atoms in an arbitrary region near the saddle point of a potential energy surface. [1]
Electrons in solids have a chemical potential, defined the same way as the chemical potential of a chemical species: The change in free energy when electrons are added or removed from the system. In the case of electrons, the chemical potential is usually expressed in energy per particle rather than energy per mole, and the energy per particle ...
There are various types of potential energy, each associated with a particular type of force. For example, the work of an elastic force is called elastic potential energy; work of the gravitational force is called gravitational potential energy; work of the Coulomb force is called electric potential energy; work of the strong nuclear force or weak nuclear force acting on the baryon charge is ...
Once the Schrödinger equation of the clamped nucleus Hamiltonian has been solved for a sufficient number of constellations of the nuclei, an appropriate eigenvalue (usually the lowest) can be seen as a function of the nuclear coordinates, which leads to a potential energy surface.