I am working on the reaction on the surface of water ice using ab initio and density functional methods. Suppose If a molecule A is adsorbed on the surface of water ice and B react with that forming AB. How should i approach to calculate rate coefficient for A +B ==> AB.
For the gas phase reaction, I am using multiwell (
aoss.engin.umich.edu/multiwell/) program. is it a correct way to assume reactant A and ice as one molecule (while forming input to the multiwell program) and assuming B as second reactant. I do not have experimental data to verify my approach so please help me in this regard. A model of ice is attached. I am using Gaussian 09 for ab initio calculations.
There are testjobs here with detailed application to different problematics:
http://www.cup.uni-muenchen.de/ch/compchem/testindex.html
Normally the transition state theory is used to calculate the rate constant, which is directly related to the height of free energy barrier.
Hi,
You can check KiSThelP (http://kisthelp.univ-reims.fr/) which is a very easy to use Java based program for calculating rate constants from DFT results.
Thank You Turbasu Sengupta and Oleg B. Gadzhiev for your informative answer. I am working on them.
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