big revision in the thermo of RC(O)OOH and RC(O)OO

[rwest]

There is a big revision in the thermo of RC(O)OOH and RC(O)OO. See attached papers. These species are very important in oxidation of aldehydes e.g. butanal, acrolein, benzaldehyde. I think this is likely to affect your models; or even if you are using the correct thermo now probably you should cite these new papers in support of your values.

Someone please correct the group values in RMG, most importantly add a new HBI value for RC(O)OO-H, but also double check that RC(O)OOH is computed correctly (including the effect of the intramolecular H-bond).

http://dx.doi.org/10.1255/ejms.1055

http://dx.doi.org/10.1021/jp907569w

Presumably this needs to go somewhere in RMG_database/thermo_groups/Radical_Library.txt

[ajalan]

I am currently working on peroxy radical chemistry and have reassigned this issue to myself. It basically requires checking the radical trees to check if group definitions exist for peroxy ester species like the ones mentioned in the references above.As Bill mentions, people working on oxidation of oxygenated molecules may have encountered such species or found their models to be sensitive to it. Please let me know if you have collected/calculated ab initio thermo values which can be put into the RMG database.