Temperature-dependent interaction potential between NF3 molecules and thermophysical properties of gaseous NF3

18th International Summer School on Vacuum, Electron and Ion Technologies

Damyanova, M.^1 ; Balabanova, E.^1 ; Hohm, U.^2

Acad. E. Djakov Institute of Electronics, Bulgarian Academy of Sciences, 72 Tsarigradsko Chaussee, 1784 Sofia, Bulgaria^1

Institut für Physikalische und Theoretische Chemie, TU Braunschweig, 10 Hans-Sommer-Str., D-38106 Braunschweig, Germany^2

关键词: Equilibrium distances;    Intermolecular interaction potentials;    Potential parameters;    Potential wells;    Temperature dependent;    Temperature range;    Temperature-dependent interaction;    Vibrational excitation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/514/1/012055/pdf
DOI  :  10.1088/1742-6596/514/1/012055

来源: IOP

【 摘 要 】

A temperature-dependent effective intermolecular interaction potential is applied to describe the interaction between two nitrogen fluoride (NF3) molecules in gas phase. To this end, a spherically-symmetric (n-6) Lennard-Jones temperature-dependent potential (LJTDP) is used. The (n-6) LJTDP takes into account the influence of vibrational excitation of the molecules on the potential parameters, namely, the equilibrium distance rmand the potential well depth . The potential parameters at T = 0 K were obtained from the very small amount of existing thermophysical equilibrium and transport properties of low-density NF3gas. Fitting formulae are tabulated for a fast and reliable prediction of the thermophysical properties and potential parameters in the temperature range between 200 K and 1200 K. A comparison is also presented between our estimates for some thermophysical properties of the NF3gas with the available experimental and calculated data.