Dear Prof. Henkelman,
After I get the reaction barrier and the corresponding rate constant through cineb, how can I solve the first order reaction rate equation ( as shown in the attachment)? Can it be solved by the Sympy.solve module implemented in Python?
Unfortunately, when I use Python to solve the problem, I always get no solution.
Can you give me some advice?
Thank you very much.
yours
Yu
Solution of rate equation
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Solution of rate equation
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Re: Solution of rate equation
Dear Yu,
Unfortunately, I think this is outside the scope of my support in this forum. I do deal with these issues with my own graduate students, but here, I just want to make sure that you can calculate barriers with our VTST methods. I hope that your advisor can provide some guidance in terms of solving the rate equations. If you are really stuck, we could collaborate to sort this out, but I can't just look at these equations and suggest a reason why there is a problem solving them.
Graeme
Unfortunately, I think this is outside the scope of my support in this forum. I do deal with these issues with my own graduate students, but here, I just want to make sure that you can calculate barriers with our VTST methods. I hope that your advisor can provide some guidance in terms of solving the rate equations. If you are really stuck, we could collaborate to sort this out, but I can't just look at these equations and suggest a reason why there is a problem solving them.
Graeme
Re: Solution of rate equation
Ok, thank you Professor! I'll discuss it with my advisor again.