Relating the Langmuir Constant to Cell Potential Parameters

4 Relating the Langmuir Constant to Cell Potential Parameters 

The internal motion partition function of the guest molecule is the same as that of an ideal gas. That is, the rotational, vibrational, nuclear, and electronic energies are not significantly affected by enclathration, as supported by spectroscopic results summarized by Davidson (1971) and Davidson and Ripmeester (1984). 

The potential energy of a guest molecule at a distance r from the cavity center is given by the spherically symmetrical potential m (r) proposed by Lennard-Jones and Devonshire (1932, 1938). 

Assumptions (1) and (2) above are more restrictive than assumptions (1) through (4) in Section 5.1.1, in that they apply more to monatomic or spherical 

In this model the interactions of the guest with the nearest neighboring z, water molecules of a spherical cage are summed in a pair-wise manner. The model obtains a function m (r) describing the resulting field, averaged over all positions of the molecules within the cavity. The fundamental intermolecular potential between a water molecule of the cavity wall and a solute molecule may be described by a number of intermolecular potentials. 

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