CCL:G: POLYRATE + SOLVENT EFFECTS

[Andreas Klamt <klamt() cosmologic.de>]

 Sent to CCL by: Andreas Klamt [klamt[#]cosmologic.de]
 Hi altogether,
 again my suggestion for reactions in solvents:
 1) do everything as good as affordable in the gasphase
2) for each species (incl. intermediate or transition states, as far
 as
 relevant) calculate the free energy of solvation with a good solvation
 model, on the level of theory which the solvation model is
 parameterized
 for (I would use single point DFT calculations on the level of theory
 of
 the solvation model)
 3) add the solvation free energies to the gasphase values and you have
 the free energies of all involved species.
 4) if your reaction model requires free energies and enthalpies, you
 need a solvation model which gives both: To my best knowledge COSMO-RS
 (e.g. our COSMOtherm software) is the only one doing that.
 Good luck
 Andreas
 Am 14.09.2012 08:48, schrieb Jean Jules FIFEN julesfifen^-^gmail.com:
>  Sent to CCL by: Jean Jules FIFEN [julesfifen{}gmail.com]
>  As you see, do the computations as you suggested would not help to
>  handle rate constants in solvents. You need to undertake geometry and
>  frequency computations in solvents. I suggest you to start
>  solvent-computations from gas phase geometies.
>  On 13/09/2012, Jorge Ricardo Quintero jsaumeth.jorge-x-gmail.com
>  <owner-chemistry###ccl.net> wrote:
> >  Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge#%#gmail.com]
> >  Dear CCL users,
> >  I'm trying to calculate constant rate using interpolated variational
> >  transition state theory by mapping (IVTST-M) in conjunction with
> >  Conventional transition state theory (CVT) with semi-classical tunneling
> >  (e.g. ZCT and SCT) with polyrate software + Gaussian 09 kit.  Taking
> >  into account solvent effects, literature suggests to do Single point
> >  energy calculations using any solvation model at the gas-phase geometry
> >  (previously optimized) and Gibbs free energy is equal to:
> >  G(cond) = G(gas) + G(solv).  According to the above, and reading
> >  polyrate manual,  IVTST-M works constructing a fu31 file which contains
> >  gradient and hessian info for each point at minimum energy path (MEP)
> >  So, what vibrational contributions should I use: gas-phase or
> >  condensed phase?
> >  Thanks for your help!!!!>
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