| Autor: |
Fakhardji, Wissam, Szabó, Péter, El-Kader, M. S. A., Gustafsson, Magnus |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 6/21/2020, Vol. 152 Issue 23, p1-12, 12p, 8 Charts, 7 Graphs |
| Abstrakt: |
We continue the development of the in-house molecular dynamics software package SpaCIAL and test it for the computation of the collision-induced absorption coefficients for a neon (Ne) and krypton (Kr) gas mixture. An apodization procedure for the dipole autocorrelation function is implemented and tested. We also carry out a statistical study of the convergence rate with respect to ensemble size. The resulting absorption coefficients show a good accordance with quantum mechanical results. Comparison with laboratory measurements shows agreement within 10%–20% at T = 295 K. At T = 480 K, a larger difference of 40%–80% is observed, which can presumably be explained by experimental uncertainties. For the study, an empirical (Barker, Fisher, and Watts) interaction-potential [Mol. Phys. 21, 657 (1971)] for Ne–Kr has been developed. Ab initio {coupled cluster with singles and doubles (triples) [CCSD(T)]} potentials for Ne–Ne, Kr–Kr, and Ne–Kr have been computed, as well as the CCSD(T) interaction-induced Ne–Kr dipole moment curve. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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