Atkins' Physical Chemistry
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چکیده
In this chapter we apply the concepts of statistical thermodynamics to the calculation of chemically significant quantities. First, we establish the relations between thermodynamic functions and partition functions. Next, we show that the molecular partition function can be factorized into contributions from each mode of motion and establish the formulas for the partition functions for translational, rotational, and vibrational modes of motion and the contribution of electronic excitation. These contributions can be calculated from spectroscopic data. Finally, we turn to specific applications, which include the mean energies of modes of motion, the heat capacities of substances, and residual entropies. In the final section, we see how to calculate the equilibrium constant of a reaction and through that calculation understand some of the molecular features that determine the magnitudes of equilibrium constants and their variation with temperature.
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