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2
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0answers
98 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
245 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
34 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
318 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 ...
3
votes
2answers
100 views

What is the energy package released to the outside world?

Consider a chemical reaction where two different particles form another one $$O+O_2\rightarrow O_3.$$ I find it confusing how this can be an exothermic process. How to picture the release of ...
10
votes
1answer
1k views

What does “reaction coordinate” mean?

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. ...