Energy profile (chemistry)

（重定向自Energy profile）

Figure 1: Reaction Coordinate Diagram: Starting material or reactant A convert to product C via the transition state B.

Figure 2: Ball and Spring Model for a Diatomic Molecule- Atoms A and B connected through a bond (spring). Potential energy is a function of distance r from the equilibrium point

Figure 3: PES for water molecule: Shows the energy minimum corresponding to optimized molecular structure for water- O-H bond length of 0.0958nm and H-O-H bond angle of 104.5°

Figure 4:Minima (top) and Saddle Point (bottom) on a Potential Energy Surface

For a chemical reaction or process an energy profile (or reaction coordinate diagram) is a theoretical representation of a single energetic pathway, along the reaction coordinate, as the reactants are transformed into products. Reaction coordinate diagrams are derived from the corresponding potential energy surface (PES), which are used in computational chemistry to model chemical reactions by relating the energy of a molecule(s) to its structure (within the Born–Oppenheimer approximation). The reaction coordinate is a parametric curve that follows the pathway of a reaction and indicates the progress of a reaction.

单词	Energy profile
释义	Energy profile 英语百科 Energy profile (chemistry) （重定向自Energy profile） For a chemical reaction or process an energy profile (or reaction coordinate diagram) is a theoretical representation of a single energetic pathway, along the reaction coordinate, as the reactants are transformed into products. Reaction coordinate diagrams are derived from the corresponding potential energy surface (PES), which are used in computational chemistry to model chemical reactions by relating the energy of a molecule(s) to its structure (within the Born–Oppenheimer approximation). The reaction coordinate is a parametric curve that follows the pathway of a reaction and indicates the progress of a reaction.
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