Questions related to abstract one-dimensional coordinates which represent progress along a reaction pathway.

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5
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3answers
86 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 ...
2
votes
0answers
139 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 ...
4
votes
2answers
439 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
votes
1answer
37 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.
2
votes
1answer
392 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
110 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 ...
14
votes
1answer
1k 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. ...