|Title:||Intermolecular potential energy surface and thermophysical properties of the CH₄-N₂ system||Authors:||Hellmann, Robert
|Language:||eng||Issue Date:||14-Dec-2014||Document Type:||Article||Journal / Series / Working Paper (HSU):||The journal of chemical physics : JCP||Volume:||141||Issue:||22||Abstract:||
A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH₄-N₂ mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.
|Organization Units (connected with the publication):||Universität Rostock||ISSN:||00219606||Publisher DOI:||10.1063/1.4902807|
|Appears in Collections:||6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)|
Show full item record
checked on Mar 22, 2023
Items in openHSU are protected by copyright, with all rights reserved, unless otherwise indicated.