Questions tagged [reaction-coordinate]
Questions related to abstract one-dimensional coordinates which represent progress along a reaction pathway.
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1answer
66 views
Probability of the single molecule reaction to happen
I am trying to simulate the single particle second order reactions with known rate constants $k_1$ and $k_{-1}$ in Python. The point of this simulation is to fit the real experimental data to the ...
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1answer
46 views
Is it possible to define the coordinates of an atom using other coordinates while optimizing in gaussian 16?
I know it is possible to fix the value of composite expressions using generalized internal coordinates (gic) in gaussian 16. But is it possible to assign that value to the coordinate of another atom.
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0answers
133 views
Transition states in Gaussian don't look right
I've been trying to run some calculations on a reaction I observed in the lab involving an epoxide opening and subsequent rearrangement. I have optimized my starting compound, the intermediate ...
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1answer
45 views
Finding direction of the reaction using Affinity of the reaction
I encountered following reaction:
$$\ce{CO + 1/2 O2 -> CO2}$$
I am provided with the composition of the various gases at $\pu{1000K}$ and am asked the direction of the reaction by finding the ...
4
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1answer
270 views
Auto-catalysis Mechanism
I just read about the theory of auto-catalysis, and here's one thing which is sort of unclear to me:
In this type of catalysis, one of the reaction product catalyses the reaction. For example, in ...
7
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1answer
146 views
Is there any empirical upper limit for order of reaction?
I learned from one of my teachers that empirically reaction with order greater that 3 are never found. But, I am suspicious of the truth value of his claim.
To add to my suspicion there is this paper ...
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2answers
1k views
Why is law of mass action only applicable for elementary reaction?
Why can't we apply law of mass action for non-elementary reaction? Why does is vary with the rate law in case of non-elementary reactions?
5
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2answers
4k views
Law of Mass action VS Rate law
The Law of mass action has 2 parts - the equilibrium rate part & the reaction rate part.
The "reaction rate part" states that rate of a reaction is directly proportional to the product of active ...
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0answers
51 views
How to determine which normal mode leads to the transition state (numerically)? [closed]
I would like to get the normal mode of vibration which leads to the transition state. Do you know any software for this problem? If no, could you offer an algorithm to generate it? By the way, is ...
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1answer
52 views
Find reaction heat of a reaction [closed]
1) A(s)+O2(g) →Ao2; ΔH^0=-394kj/mol
2)AO(g)+ $\frac{1}{2}$O2(g) →AO2; ΔH^0=-283kj/mol
3)A(s)+ $\frac{1}{2}$O2(g) →AO(g); ΔH^0=-Xkj/mol
Find the value of X? I want to know How to find this value.
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0answers
77 views
rate constant via flux-flux correlation function for linear potential energy surface
How does one calculate fully quantum mechanical rate ($\kappa$) in the golden-rule approximation for two linear potential energy surfaces?
Attempt:
Miller (83) proposes $\kappa=\int{Tr[\exp{(-\beta\...
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1answer
47 views
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0answers
111 views
How to sketch reaction coordinate plot from mechanisms?
I am interested in learning about strategies for drawing reaction coordinate plots from the reaction mechanism. The sketches I am after don't need to be highly accurate or precise, but should reflect ...
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1answer
369 views
Intrinsic Reaction Coordinate - Converting To Reaction Coordinate with Units of Distance
I've located a transition state and ran two IRC calculations (one to get to the product and one to get to the reactant). Is there some type of way of approximating the IRC to something that has units ...
1
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1answer
70 views
Reaction coordinate
Here's the question
For a reaction to take place the net energy should go down, snd thus option $(d)$ can be discarded.
We are now left with options $(a),(b),(c)$
$3^{\circ}$ carbocation is more ...
8
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1answer
132 views
Ballistic behavior of molecules on potential energy surfaces
I came across the following sentence in a publication$^1$: "At this point we have to remember that the computed MEP path [sic] represents the reaction in the absence of any kinetic energy, while in ...
5
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3answers
437 views
Intrinsic Reaction Coordinate calculation— both sides of TS lead to same minimum
I am currently trying to find an addition transition state and verify it using an IRC calculation. I have found a good candidate, but the IRC calculation gives the same minimum on each side of the ...
1
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1answer
202 views
Regarding the free energy requirements for reacting gases
Continued from my previous question here.
With regards to the Boltzmann factor, I am confused on what type of terms we can substitute for E. I know kinetic energy is one, free energy as well, but ...
3
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0answers
623 views
Are multiple transition states possible? Criteria to choose the correct one?
I am studying a reaction using electronic structure methods using various software packages (ORCA,GAMESS, G09) and have found two possible transition structures between product and reactant. Both have ...
8
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2answers
2k views
Reaction Pathways: What to do when IRC geometries are relaxed (optimized) and the energy changes significantly
The Story:
Reaction pathways can be difficult things to deal with using electronic structure methods. Intrinsic reaction coordinates (IRCs) can be determined a number of ways (a discussion of these ...
2
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1answer
56 views
How to trace an Energy Time diagram?
I'm looking for data to create a simple graph of an exothermic or endothermic reaction but can't find any.
Could someone help me with some enough data to create a Energy(time) simple graph.
8
votes
1answer
758 views
Intrinsic Reaction Coordinate - What does 'Connectivity' really mean?
I am currently in the process of connecting transition state (TS) structures to other minima in order to determine a reaction pathway. Now I understand the basic concepts of this method. You start ...
4
votes
2answers
154 views
What is the energy package released to the outside world?
Consider a chemical reaction where two different particles form another one
$$\ce{O + O_2 -> O_3}$$
I find it confusing how this can be an exothermic process. How to picture the release of $+\...
21
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1answer
6k views
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,...
