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Re^2: defines solvent

Ahmad Mashhadi

Hi dear reader,
I've been digging through the literature trying to find a equation for specifying values of solvent radius:
r= (V/8*Na) ^ (1/3)
Where r is the solvent radius (Angstroms), V is solvent molar volume (m3/mol), and Na is Avogadro's constant
The values are causing me a headache. They are not as same as literature reports.

On Mon Jun 21 '10 2:37pm, Alex Granovsky wrote

>actually, for standard PCM geometry optimization runs, you need to specify just two parameters:

>RSOLV = the solvent radius, in Angstroms
>EPS = the dielectric constant

>This information can be easily found in the literature.


>EPSINF is at present used only by TDHF+PCM and TDDFT+PCM frequency dependent NLO properties jobs, so it is not used for geometry optimization.

>Values for TCE, VMOL, STEN, DSTEN, CMF need to be given only for the case ICAV=1.

>Alex Granovsky
>On Fri Jun 18 '10 5:43pm, Ahmad Mashhadi wrote
>>Iím going to optimize a molecule structure in 30 different solvents. Itís very important to achieve the most different structure. Please help to know how I can find the 8 numerical values to specify my solvent:

>>RSOLV = the solvent radius, in units Angstrom
>>EPS = the dielectric constant
>>EPSINF = the dielectric constant at infinite frequency.
>>TCE = the thermal expansion coefficient, in units 1/K
>>VMOL = the molar volume, in units ml/mole
>>STEN = the surface tension, in units dyne/cm
>>DSTEN = the thermal coefficient of log(STEN)
>>CMF = the cavity microscopic coefficient

>>And here is list of my solvent name:

>>Hexane (n-Hexane)
>>Diethyl ether
>>Ethyl acetate
>>Dimethyl sulfoxide
>>Benzyl alcohol

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