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Potential energy surface. A potential energy surface (PES) or energy landscape 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 ...
Energy profile (chemistry) In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate, which is a parametric curve that follows the pathway of the reaction and indicates ...
e. In physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. [1][2] The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, [3][4][5] although it has links to the ancient ...
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.
He theorized that the progress of a chemical reaction could be described as a point in a potential energy surface with coordinates in atomic momenta and distances. In 1931, Henry Eyring and Michael Polanyi constructed a potential energy surface for the reaction below. This surface is a three-dimensional diagram based on quantum-mechanical ...
The electronic energy eigenvalue E e depends on the chosen positions R of the nuclei. Varying these positions R in small steps and repeatedly solving the electronic Schrödinger equation, one obtains E e as a function of R. This is the potential energy surface (PES): ().
The graph of a 2D potential energy function is a potential energy surface that can be imagined as the Earth's surface in a landscape of hills and valleys. Then a potential well would be a valley surrounded on all sides with higher terrain, which thus could be filled with water (e.g., be a lake ) without any water flowing away toward another ...
Overview. 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.
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