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Liquid Phase Thermodynamics from the Quantum Cluster Equilibrium Model

  • Christian SpickermannEmail author
Chapter
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Part of the Springer Theses book series (Springer Theses)

Abstract

In the present chapter the effect of interparticle interactions (and excluded volume) on thermodynamic quantities of the liquid phase will be investigated in terms of the quantum cluster equilibrium model. The main focus will again be set to the calculation of condensed phase entropies, since this quantity proved to be problematic for the conventional rigid rotor harmonic oscillator approach. The results presented in the previous chapter demonstrate that if a partitioning of the atomic degrees of freedom of a molecule into molecular degrees of freedom is carried out, the (approximate) treatment of the volume available for translation is of increased significance for the translational entropy contribution. In the following, this result will be examined in more detail and related to the effect arising from interactions between the particles. These factors can be expected to be most important in the case of associated liquids, and the systems investigated are the liquid phases of water and hydrogen fluoride, both of which exhibit relatively strong intermolecular interactions in terms of hydrogen bonding.

Keywords

Interaction Energy Molar Volume Hydrogen Fluoride Pair Interaction Energy Intercluster Interaction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.Chair II of Inorganic ChemistryRuhr-University Bochum, Organometallics and MaterialsBochumGermany

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