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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.
The Morse potential, named after physicist Philip M. Morse, is a convenient interatomic interaction model for the potential energy of a diatomic molecule.It is a better approximation for the vibrational structure of the molecule than the quantum harmonic oscillator because it explicitly includes the effects of bond breaking, such as the existence of unbound states.
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy for the interaction of two atoms that are not directly bonded as a function of the interatomic distance.
There are many useful features of the effective potential, such as . To find the radius of a circular orbit, simply minimize the effective potential with respect to , or equivalently set the net force to zero and then solve for : = After solving for , plug this back into to find the maximum value of the effective potential .
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 ...
The pseudopotential is an attempt to replace the complicated effects of the motion of the core (i.e. non-valence) electrons of an atom and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified effective potential term instead of the Coulombic potential term for core electrons normally found in the Schrödinger equation.
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.
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.