Abstract
The medium cluster model has been used to study the influence of mutual molecular orientation in the liquid state on the vapor pressure isotope effect (vpie) of 13C, 14C, D, and T-substituted methanes. Both the first quantum correction to the classical translational and rotational effect and the isotopic differences in zero-point energy shifts on condensation are cyclic functions of conformational angles. The cyclic behavior for a 3-cluster of spherical top methanes can be attributed, in light of the finite orthogonal polynomial approximation of the reduced partition function ratio, to the interaction of rotation with internal bending and stretching motions. The effects of changing molecular orientation on the predicted vpie decrease with increasing cluster size, until the variations become negligibly small compared to experimental uncertainties in isotopic vapor pressure ratio measurements.
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