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Re^2: What properties can be extracted from TEMPERATURE dependent thermodynamical properties???

Alex Granovsky
gran@classic.chem.msu.su


Hi,

this printout is most useful to compute heats of formation
at different temperatures.

Formally, one can compute any thermodynamic property if
partition function Z and its various derivatives are known.
Unfortunately, with Firefly partition functions are computed
for the gas phase only and using ideal gas/rigid rotor/harmonic
approximations so their utility is very limited.

Kind regards,
Alex Granovsky

On Mon May 13 '13 7:59am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>Please somebody answer my question..

>Regards,

>On Thu May 2 '13 9:16pm, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Sir,
>>I have seen that we could determine thermodynamical props. For different temperatures. Could you suggest whichproperties we could find from this dataset? Can we find say thermal expansion coeff. From it??? Orany other valuable property??

>>Regards,
>>..


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