Segundos coeficientes do virial para sistemas N2 • • • H2 e NH • • • NH

Abstract

Thermodynamics properties can be calculated from a molecular potential energy surface. In this context, a first-order correction to the state equation of the ideal gases is presented in this work. The classical second virial coefficient B(T) was obtained from the configuration partition function explicitly depending upon the interaction potential. As a study case, the double many-body expansion potential energy surface for the ground electronic state of N2H2 system provided the pair potentials for the interactions H2 · · · N2 and NH · · · NH. With them, the canonical partition function is constructed using numerical approaches. Thus, several tests were performed in the temperature range between 5 and 2000 K, and thereby our results were very close with the literature for the virial second coefficient of the H2 · · · N2 interaction.