All Questions
Tagged with free-energy theoretical-chemistry
5
questions
1
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0
answers
51
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Define a rate-determining step and an energy barrier for a multi-step reaction profile
I am currently making reaction profile by means of DFT calculations. I am able to correctly draw a whole reaction profile.
However, I am struggling to find what exactly is the energy barrier of a ...
- 398
2
votes
2
answers
114
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Is there an algebraic form for the textbook reaction coordinate curves?
So here is a curve often used in textbooks to illustrate a reaction coordinate.
It's a nice short-hand device to learn the relationship between kinetic and thermodynamic parameters that control the ...
- 731
0
votes
0
answers
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How to find entropy of chemical network reaction?
I have the following system of reactions:
$$
\begin{aligned}
\ce{X_1 + Y_1 &<=>[$k_{21}$][$k_{12}$] X_2} \\
\ce{X_2 &<=>[$k_{32}$][$k_{23}$] X_3} \\
\ce{X_3 &<=&...
1
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1
answer
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Mathematical properties of free Gibbs energy
I'm wandering, if some mathematical properties of the free Gibbs energy (also called thermodynamic potential) are well known.
For instance in chemistry, if $n_i^\alpha$ denotes the number of moles of ...
- 133
25
votes
1
answer
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What does "reaction coordinate" mean? What does it mean when a reaction has TWO reaction coordinates?
I'm familiar with the concept of a reaction coordinate from high school chemistry as some generic conformational parameter that all of the intermediate states of a chemical reaction lie upon. Recently,...
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