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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 called a potential energy ...
Elastic potential energy is the potential energy of an elastic object (for example a bow or a catapult) that is deformed under tension or compression (or stressed in formal terminology). It arises as a consequence of a force that tries to restore the object to its original shape, which is most often the electromagnetic force between the atoms ...
Figure 5:Potential Energy Surface and Corresponding 2-D Reaction Coordinate Diagram derived from the plane passing through the minimum energy pathway between A and C and passing through B A reaction involving more than one elementary step has one or more intermediates being formed which, in turn, means there is more than one energy barrier to ...
For example, the working fluid in a steam engine sitting on top of Mount Everest has higher total energy due to gravity than it has at the bottom of the Mariana Trench, but the same thermodynamic potentials. This is because the gravitational potential energy belongs to the total energy rather than to thermodynamic potentials such as internal ...
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.
Transition states only represent the highest potential energy configuration of the atoms during the reaction, while activated complex refers to a range of configurations near the transition state. In a reaction coordinate , the transition state is the configuration at the maximum of the diagram while the activated complex can refer to any point ...
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.
Roughly speaking, a molecular energy state (i.e., an eigenstate of the molecular Hamiltonian) is the sum of the electronic, vibrational, rotational, nuclear, and translational components, such that: = + + + + where E electronic is an eigenvalue of the electronic molecular Hamiltonian (the value of the potential energy surface) at the ...
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