Bond order potential

Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, the EDIP potential, the Brenner potential, the Finnis-Sinclair potentials, ReaxFF, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can, with the same parameters, describe several different bonding states of an atom, and thus to some extent may be able to describe chemical reactions correctly. The potentials were developed partly independently of each other, but share the common idea that the strength of a chemical bond depends on the bonding environment, including the number of bonds and possibly also angles and bond length. It is based on the Linus Pauling bond order concept , and can be written in the form

${\displaystyle V_{ij}(r_{ij})=V_{repulsive}(r_{ij})+b_{ijk}V_{attractive}(r_{ij})}$

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