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The term force field characterizes the collection of parameters for a given interatomic potential (energy function) and is often used within the computational chemistry community. [50] The force field parameters make the difference between good and poor models.
However, the corresponding Gibbs free energy changes (∆G°) must satisfy ∆G° = – z FE°, where z electrons are transferred, and the Faraday constant F is the conversion factor describing Coulombs transferred per mole electrons. Those Gibbs free energy changes can be added.
In electrochemistry, the electrochemical potential of electrons (or any other species) is the total potential, including both the (internal, nonelectrical) chemical potential and the electric potential, and is by definition constant across a device in equilibrium, whereas the chemical potential of electrons is equal to the electrochemical ...
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 ...
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 ...
Ionic potential is the ratio of the electrical charge (z) to the radius (r) of an ion. [1]= = As such, this ratio is a measure of the charge density at the surface of the ion; usually the denser the charge, the stronger the bond formed by the ion with ions of opposite charge.
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.
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied.