The values will be used in the Gaussian inputs IEFPCM.
Unfortunately these are not the values that I need. I need the values of the optical dielectric constant. For example, the value for methanol is approximately 1.32
Sorry; I did it in a haste:
According to Maxwell equation, It is suare of the refractive index[n^2],
So
Methyl alcohol[ n=1,3284; εinf=1.7646]
DMSO [n=1.479 ; εinf=2.1874]
Glycerol [n=1.4746 ; εinf=2.1744]
Hi,
I want to know how one can calculate the value of eps(inf) for a 1:3 (mthanol:water) solvent. I have dielectric constant of methanol (1:3) from experiment as 68.0. I am using PCM model in gaussian 09.
Thanks in advance.
Though I have some knowledge of ADF and have used ADF Software ,but have not tried gaussian 09. May I dare suggest a simple way to calculate optical dielectric constant of any two miscible liquids at any mole ratio as follows?
[The values of [εinf ] of mixtures are rarely reported].
In your case, the following reference
Res. J. App. Sci. Eng. Technol., 4(17): 3095-3101, 2012[Table-1] .
gives value of refractive index of 1:3 mixture of Methyl alcohol:H2O to be=1.3426.
Simply apply Maxwell’s equation ( equally valid of miscible liquids):
εinf =n^2 =[1.3426]^2=1.8026.
Fantastic!!! Thanks for the informations and references!!
An other way to get it is to run a quick calculation in Gaussian and at the beginning of the log file where it displays the various parameters of the solvent you can find these values (see last line of this example)
Polarizable Continuum Model (PCM)
=================================
Model : PCM (using non-symmetric T matrix).
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 78.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315
Dear all, i have been reading this thread an i am a little confused. Gaussian requires 2 inputs; eps and eps(inf).
is eps = n^2?
or is the eps(inf)= to n^2?.
Copied from http://gaussian.com/scrf/
Eps=x Specifies the static (or zero-frequency) dielectric constant of the solvent.
EpsInf=x Specifies the dynamic (or optical) dielectric constant of the solvent. For SMD calculations, it should be set to the square of the solvent’s refractive index at 293 K.
That is to say, eps(inf) should be n^2.@Icell Sharaf
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