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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 its progress; thus ...
The progression of the reaction from reactants (H+Hâ‚‚) to products (H-H-H), as well as the energy of the species that take part in the reaction, are well defined in the corresponding potential energy surface. Energy profiles describe potential energy as a function of geometrical variables (PES in any dimension are independent of time and ...
The σ-profile of a mixture is the weighted sum of the profiles of all its components. Using the interaction energy E int (σ,σ') and the σ-profile of the solvent p(σ'), the chemical potential μ s (σ) of a surface piece with screening charge σ is determined as:
Energy profile diagram for kinetic versus thermodynamic product reaction. Thermodynamic reaction control or kinetic reaction control in a chemical reaction can decide the composition in a reaction product mixture when competing pathways lead to different products and the reaction conditions influence the selectivity or stereoselectivity.
Diagram of a catalytic reaction, showing the energy level as a function of the reaction coordinate. For a catalyzed reaction, the activation energy is lower.. In chemistry, a reaction coordinate [1] is an abstract one-dimensional coordinate chosen to represent progress along a reaction pathway.
In the Arrhenius model of reaction rates, activation energy is the minimum amount of energy that must be available to reactants for a chemical reaction to occur. [1] The activation energy ( E a ) of a reaction is measured in kilojoules per mole (kJ/mol) or kilocalories per mole (kcal/mol). [ 2 ]
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At larger distances, the energy profile goes through a maximum, or energy barrier, and subsequently passes through a shallow minimum, which is referred to as the secondary minimum. [3] At the maximum of the energy barrier, repulsion is greater than attraction. Particles rebound after interparticle contact, and remain dispersed throughout the ...