Chemical Reaction Prediction Software

use a semi-empirical model based on collision theory to find rate constants.
goal: discard improbable reactions and select probable ones

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- kinetics model must be used if there are competing processes

- kinetic vs thermodynamic control of the reaction is an important factor

- temperature, pressure, and concentration are important inputs

- need to calculate partition functions from empirical spectroscopic values

- find ∆S from partition functions as $\color{White} \large S = k_{B}ln(\Omega)$ - find ...

I wonder if these are classified or not

Bruce Land wrote 04/23/2015 at 12:16