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A collection of tables is available at the interatomic potential repository at NIST . Covalently bonded materials are often described by bond order potentials, sometimes also called Tersoff-like or Brenner-like potentials. [10] [40] [41] These have in general a form that resembles a pair potential:
In a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.
The BKS potential is a force field that may be used to simulate the interatomic potential between Silica glass atoms. [4] Rather than relying only on experimental data, the BKS potential is derived by combining ab initio quantum chemistry methods on small silica clusters to describe accurate interaction between nearest-neighbors, which is the ...
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.
Fig. 3 Energy diagram for Electron Transfer including inner and outer sphere reorganization and electronic coupling: The vertical axis is the free energy, and the horizontal axis is the "reaction coordinate" – a simplified axis representing the motion of all the atomic nuclei (including solvent reorganization)
The potential functions representing the non-bonded energy are formulated as a sum over interactions between the particles of the system. The simplest choice, employed in many popular force fields , is the "pair potential", in which the total potential energy can be calculated from the sum of energy contributions between pairs of atoms.
Hydrogen atomic orbitals of different energy levels. The more opaque areas are where one is most likely to find an electron at any given time. In quantum mechanics, a spherically symmetric potential is a system of which the potential only depends on the radial distance from the spherical center and a location in space.
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.