Abstract
The dependence of harmonic frequencies on the temperature and broadening of vibrational energy levels is considered in the context of classical Debye and Einstein specific heat theories. Analytical expressions for the vibrational thermodynamic functions are derived with allowance for these factors. It is shown that consideration of these two factors leads to the fact that the average energy of low-frequency oscillators differs from the statistical temperature, and the high-frequency fluctuations give a nonzero contribution to the specific heat. These expressions are used to calculate the thermodynamic functions of liquid water, and reliable agreement with the experiment is obtained.
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References
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Voronezh State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 81–88, June, 2000.
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Butyrskaya, E.V. Consideration of the temperature dependence of infrared spectra in the context of classical specific heat theory. Russ Phys J 43, 512–519 (2000). https://doi.org/10.1007/BF02508634
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DOI: https://doi.org/10.1007/BF02508634