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The concept of a potential energy surface for chemical reactions was first suggested by the French physicist René Marcelin in 1913. [18] The first semi-empirical calculation of a potential energy surface was proposed for the H + H 2 reaction by Henry Eyring and Michael Polanyi in 1931.
Chemical potential energy is a form of potential energy related to the structural arrangement of atoms or molecules. This arrangement may be the result of chemical bonds within a molecule or otherwise. Chemical energy of a chemical substance can be transformed to other forms of energy by a chemical reaction. As an example, when a fuel is burned ...
He theorized that the progress of a chemical reaction could be described as a point in a potential energy surface with coordinates in atomic momenta and distances. In 1931, Henry Eyring and Michael Polanyi constructed a potential energy surface for the reaction below. This surface is a three-dimensional diagram based on quantum-mechanical ...
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 ...
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.
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.
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]