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Reaction coordinate

In chemistry, a reaction coordinate is an abstract one-dimensional coordinate chosen to represent progress along a reaction pathway. Where possible it is usually a geometric parameter that changes during the conversion of one or more molecular entities, such as bond length or bond angle. For example, in the homolytic dissociation of molecular hydrogen…

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Reaction coordinate

Nodes19
Edges18
Triples4
Avg. degree1.89
Density0.105263
Components1

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Reaction coordinate

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Reaction coordinate → abstract one-dimensional coordinate chosen to represent progress along a reaction pathway

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Important terminology

reaction coordinate variables collective reactants products bond progress one molecular parameters order also simulations called energy states set coordinates transition

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
Reaction coordinateis aabstract one-dimensional coordinate chosen to represent progress along a reaction pathway0.90text
bond order are also usedinstance ofNon-geometric parameters0.80text
but such direct representation of the reaction process can be difficultinstance ofNon-geometric parameters0.80text
especially for more complex reactions.In computer simulations collective variables are employed for a target-oriented sampling approachinstance ofNon-geometric parameters0.80text

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