Ab initio potential energy curve for the neon atom pair and thermophysical properties for the dilute neon gas. II. Thermophysical properties for low-density neon

Eckhard Vogel (1) , Eckard Bich (1) , Robert Hellmann (1)

1 Institut für Chemie [Rostock]

A neon-neon interatomic potential energy curve determined from quantum-mechanical ab initio calculations and described with an analytical representation (R. Hellmann, E. Bich, and E. Vogel, Molec. Phys. (in press)) was used in the framework of the quantum-statistical mechanics and of the corresponding kinetic theory to calculate the most important thermophysical properties of neon governed by two-body and three-body interactions. The second and third pressure virial coefficients as well as the viscosity and thermal conductivity coefficients, the last two in the so-called limit of zero density, were calculated for natural Ne from 25 K to 10,000 K. Comparison of the calculated viscosity and thermal conductivity with the most accurate experimental data at ambient temperature shows that these values are accurate enough to be applied as standard values for the complete temperature range of the calculations characterized by an uncertainty of about +/-0.1% for all apart from the lowest temperatures.

Mots clés: Physical Sciences

Eckhard Vogel, Eckard Bich, Robert Hellmann. Ab initio potential energy curve for the neon atom pair and thermophysical properties for the dilute neon gas. II. Thermophysical properties for low-density neon. Molecular Physics, 2008, 106 (06), pp.813-825. ⟨10.1080/00268970801964207⟩. ⟨hal-00513181⟩