The effect of molecular vibrations on calculated second virial coefficients

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Abstract
The limitation of the rigid molecule approximation in the calculation of the second virial coefficient is examined using two different potential models for steam. Both the MCY and the ST2 potentials have been augmented by allowing bond flex and stretch according to an ab initio internal potential. Second virial coefficients are calculated within the classical approximation by the Monte Carlo method. The calculated coefficients with flexible molecules are lower than in the rigid case by up to 10% for the MCY potential and 8% for the ST2 potential.