As I know, DFT calculation only predict thermodynamic energy.
For example, in case of A + B -> C reaction, whether this reaction is endothermic or exothermic.
Then, what I want to know is whether the DFT calculation predict (or calculate) the kinetic term of above reaction. (facile or labile)
In my opinion, by simulating the reaction, we can know possible transition state, and, by calculated the activation energy, we can predict the kinetic of those reaction. Am I correct?
Yes! You can find here :
Article Kinetic-Energy Density-Functional Theory on a Lattice
an article regarding your question
As you said “we can know possible transition state, and, by calculated the activation energy, we can predict the kinetic of those reaction”, yes you are correct and the accuracy of calculations depends on the functional and basis set you use.
This short answer is yes. Consult [1,2] and look into such notions as molecular dynamics, transition state, reaction coordinate, etc.
[1] EG Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, 2nd edition (Springer, Dordrecht, 2011).
[2] D Marx, and J Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, 2012).
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