Computational Thermochemistry. Prediction and Estimation of by Karl K.; and David J. Frurip (editors) Irikura

By Karl K.; and David J. Frurip (editors) Irikura

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Extra info for Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics

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AfH° relationships (per mol of cation) among carbonates, sulfates, and oxides. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1905. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1905. ch002 44 COMPUTATIONAL THERMOCHEMISTRY 70 tOO Figure 7. Relationships between AfH°(X-, g). ; ACS Symposium Series; American Chemical Society: Washington, DC, 1905. 2. BENSON & C O H E N Current Status of Group Additivity 45 Z \ ( M X ) = A f H ° ( M X , cr) - A H ° ( X " , g) n n f Here Z\fH°(X , g) is the very precisely known value of the enthalpy of formation of the gas phase halide ion X .

In the case of H C N , one expects the C H group to be more electropositive than in C H , and thus it is not surprising that C H C N is more stable than H C N by 13 kcal/mol. 2 2 3 2 2 4 3 2 3 2 2 3 3 2 2 2 4 2 2 2 3 Some Applications. The most common application of estimation methods is the prediction o f equilibrium constants, K , for specified stoichiometric reactions. This in turn requires an estimation of the values of A f H ° , S ° , and C ° ( T ) for each species—products and r e a g e n t s — o c c u r r i n g i n the r e a c t i o n .

X Thus, we come back to the problem o f the limitations imposed by the accuracy and extent of the experimental database. G A was developed to afford a simple means of estimating unmeasured thermochemical properties. It w i l l be superannuated i f and when the database includes all molecules of interest or when a priori methods become so reliable and convenient as to become the procedure of choice. The unlikelihood of this happening soon insures that G A w i l l remain a useful tool for making rapid property estimates or for checking the likely reliability of existing measurements.

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