Potential energy surface

A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g. two bond lengths), the value of the energy (analogy: the height of the land) is a function of two bond lengths (analogy: the coordinates of the position on the ground). The PES concept finds application in fields such as chemistry and physics, especially in the theoretical sub-branches of these subjects. It can be used to theoretically explore properties of structures composed of atoms, for example, finding the minimum energy shape of a molecule or computing the rates of a chemical reaction. The geometry of a set of atoms can be described by a vector, r, whose elements represent the atom positions. The vector r could be the set of the Cartesian coordinates of the atoms, or could also be a set of inter-atomic distances and angles. Given r, the energy as a function of the positions, E(r), is the value of E(r) for all r of interest. Using the landscape analogy from the introduction, E gives the height on the "energy landscape" so that the concept of a potential energy surface arises. To study a chemical reaction using the PES as a function of atomic positions, it is necessary to calculate the energy for every atomic arrangement of interest. Methods of calculating the energy of a particular atomic arrangement of atoms are well described in the computational chemistry article, and the emphasis here will be on finding approximations of E(r) to yield fine-grained energy-position information. For very simple chemical systems or when simplifying approximations are made about inter-atomic interactions, it is sometimes possible to use an analytically derived expression for the energy as a function of the atomic positions.