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Re^3: What properties can be extracted from TEMPERATURE dependent thermodynamical properties???

Siddheshwar Chopra
sidhusai@gmail.com

Dear Alex,
Thank you for the information. Could you tell how to find heat of formation from the o/p data??? Also why the possibilities are limited with firefly o/p?  

Regards,




On Wed May 15 '13 11:12pm, Alex Granovsky wrote
-----------------------------------------------
>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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