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0answers
35 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 ...
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2answers
115 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
28 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.
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1answer
191 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 ...
2
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2answers
94 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 ...
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1answer
834 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. ...