Second Virial Coefficients for N₂···H₂ and NH···NH.

ABSTRACT: Thermodynamic properties of real gases can be accurately described using realistic intermolecular potential energy surfaces. In this work, a first-order correction to the ideal gas equation of state is introduced through the computation of the classical second virial coefficient, B(T), derived from the configurational partition function, which explicitly depends on the intermolecular interaction potential. As a case study, the double many-body expansion (DMBE) potential energy surface for the ground electronic state of the N₂H₂ system was employed to derive pairwise interaction potentials for H₂···N₂ and NH···NH. These potentials were used to numerically evaluate the canonical partition function. Second virial coefficients, compress

SUBMITTER: Alves MDS 

PROVIDER: S-EPMC12814513 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature