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How to use MassKinetics as a simple RRKM program
Here we will show you in detail how to use the MassKinetics as a simple RRKM program. In this page various MassKinetics window names and menu items are printed red italic bold; parameters to be selected by underlined bold characters.
After you create a new project click on the Setup menu to define your experiment. This brings up a dialog box and proceed to the Reactions tab to define critical (~ activation) energy (E0, given in eV units) and the transition state. To specify or modify values (here and elsewhere) you have to click or double click on them. After that you can either type in the correct value, or a new dialog box will appear, which you can fill out.
Select the Molecules tab and set the Frequency Model, Initial Internal Energy, and Initial Kinetic Energy. The two latter parameters do not influence the RRKM calculation, but required by the program:
Select the Results tab and select Type to Reaction, Item to MÜ A and press Add 2D Button to add a new Graph:
A new dialog will appear, then press the OK Button:
Now you have finished the Setup, so you should accept it by clicking OK at the bottom and start the calculation by clicking on the Calculate menu. When the calculations are finished, you will get the results in the main window:
If you want to copy the diagrams you have to click Edit/Copy, this copies the current diagram onto the clipboard, and you can paste that into other programs (e.g. Word, PowerPoint, etc.) If you want to export the curve into text file, where you can manipulate them easily, click on the right mouse button over the graph and select Save Data as... menu item.