Thermodynamics

  • Alexander J. Pertsin
  • Alexander I. Kitaigorodsky
Chapter
Part of the Springer Series in Chemical Physics book series (CHEMICAL, volume 43)

Abstract

In this chapter we shall discuss two alternative approaches to an evaluation of the thermodynamic properties of an organic molecular crystal. The first is based on the formalism discussed in the previous chapter. A crystal is treated as a collection of independent harmonic oscillators whose frequencies can be determined by solving the lattice-dynamical problem. The anharmonicity of the vibrations is completely neglected, while the correlations in the motions of the individual molecules are described quite well. In the second approach, based on the so-called cell model, the vibrations are not assumed to be harmonic but, instead, the molecular motions are treated to be completely uncorrelated.

Keywords

Cell Model Importance Sampling Polymorphic Transition Excess Free Energy External Contribution 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • Alexander J. Pertsin
    • 1
  • Alexander I. Kitaigorodsky
    • 1
  1. 1.Institute of Elemento-Organic CompoundsUSSR Academy of SciencesMoscowUSSR

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