Reaction Kinetics Study Table
The results of the reaction rate calculation are collected in a study table which contains three tabs:
- Summary - contains a summary of the results, reporting the
main parameters of the calculation, fit coefficients, and
root-mean-square error (RMSE) which is calculated for ln(k(T)).
If the fit parameters (also shown on the Graphs tab) produce too high n, or Ea becomes negative,
the corresponding lines in the study table are highlighted in red.
- Graphs - contains the temperature dependence of the reaction rates coefficients (k(T)) for forward and backward reactions together with equilibrium constants. It also contains results of the fit
using Arrhenius form (see Kinetics constants theory) with
temperature T0 = 298 K together with standard Arrhenius form (n = 0, the temperature independent pre-exponential coefficient).
- Partition Function - contains the calculated partition functions for
reactant(s), product(s), and transition state.
Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014