I would like to ask you about the scan job. I scan the bond length of 2 atoms to get the reaction coordinate of this job then to get the probably transition state in this reaction coordinate. After the job is completed, I get the curve of this scan job going up even when I try to increase the reaction coordinate I still got the same curve.
What is the meaning of this result? Is it not the decomposition reaction and there is no transition state in this reaction coordinate?
The following attachment is the output file of this job.
Hi Meilani. Did you try to run OPT=TS on your 3.8 Angstrons structure? This seems to be your maximum. You can also run a Scan optimizing each step.
Dear Sunwoo Kang, I already checked my output file and it's OK. I could open it. I use G09.
Dear Juliana Fedoce,
What do you mean by scan optimizing each step?
Hi Meilani,
YOu can use the keyword scan Instead the modredundant approach. Take a look and check if this would be ok for you:
http://www.gaussian.com/g_tech/g_ur/k_scan.htm
it does look like the energy just keep going up and by quite a lot (some 300+ kJ/mol). for such an endothermic reaction there often isn't a barrier. i think it's ok to classify this as "barrier free". having said that, you might have a chance to find a barrier on the Hartree-Fock surface by doing the scan at the HF level (but still rather unlikely, as already indicated by the HF energies in your output file).
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