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Re: Dissociation of H2CO3,

Bernhard Dick

what type of wavefunction are you using? RHF or MP2 will most probably not work since the wavefunction has to permit breaking and forming of bonds. If the IRC did not lead to the products then the saddle point is not the correct one for this reaction. Could you give more details?

On Mon May 7 '12 4:55pm, William Decker wrote
>Hello Colleagues,

>I have been trying to format a run of the dissociation of H2CO3 into H20 and CO2 for the past several days and have been unsuccessful in my attempts.

>I've tried running an IRC run from the saddle point of my H2CO3 run.  
>I would run a surface scan in order to force the molecules apart but I have been unable to create the H2CO3 transition point where the H from one oxygen attaches to the second OH group and then detaches.  

>Thanks for your help.


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