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catalysis, negative energy activation in MP2 calculation

Ronald Conol

dear reader,

Can we include the energy of the catalyst in the Product and reactant  when dealing with catalytic reaction  to calculate the energy of activation? because i am just confused about the nature of  a catalyst that it does not participate in the chemical reaction.. and if i wont include the energy of the catalyst. the difference between the energy(product,TS and reactant) from free to catalyze reaction is so far ,say -323.88XX hartree/particle.

here is the reaction that I've studied:

1-methylcyclopentadiene + acrylonitrile ------BF3----> 1-methylbi[2,2,1]cyclohexene.

where BF3 acts as my catalyst..

also.. is it possible to get a negative energy of activation ?. because when i employed HF calculation the Ea is quiet reasonable.. but when i refined my result using MP2 calculation i got negative energy of activation (using catalyst). and the result is the almost the same when i used the PCGAMESS and FIREFLY. 6-31G**(d,p) was the basis set that i have used in both HF and MP2 calculation. i have attached my output file so as to prove that i have located the transition state with catalyst.

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[ mp2saddlebf.out ]

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