CHANGING OF GASES THERMODYNAMIC PROPERTIES PRODUCED BY SIMPLEST CLUSTERS FORMATION
Abstract
The physicochemical properties of the simplest nitrogen, methane and carbon
dioxide van der Waals clusters have been investigated on the basis of ab initio quantum
chemistry methods. Dimers (clusters including two molecules) structure and energy characteristics
such as the dissociation energy, rotational constants, intermolecular vibrational
frequencies have been calculated. Various kinds of motion partition functions, equilibrium
constants for the dimerization reactions have been determined with the use of the calculations
results. The mole fraction of gas dimers have been determined and significant
influence of the dimers on the thermal capacity of gaseous nitrogen, methane and carbon
dioxide have been shown on the basis of the introduced gas-kinetic cluster model with the
use of the reactions equilibrium constants.
dioxide van der Waals clusters have been investigated on the basis of ab initio quantum
chemistry methods. Dimers (clusters including two molecules) structure and energy characteristics
such as the dissociation energy, rotational constants, intermolecular vibrational
frequencies have been calculated. Various kinds of motion partition functions, equilibrium
constants for the dimerization reactions have been determined with the use of the calculations
results. The mole fraction of gas dimers have been determined and significant
influence of the dimers on the thermal capacity of gaseous nitrogen, methane and carbon
dioxide have been shown on the basis of the introduced gas-kinetic cluster model with the
use of the reactions equilibrium constants.
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