Computed and measured transport coefficients for CO-He mixtures: Testing a density functional approach

F. A. Gianturco, F. Paesani, M. F. Laranjeira, V. Vassilenko, M. Áurea Cunha, A. G. Shashkov, A. F. Zolotoukhina

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Several transport properties of the He-CO gaseous mixture are analysed and computed using a newly proposed interaction potential obtained from ab initio methods. The computational procedure treats first the existing force field at the Hartree-Fock level of approximation and then adds correlation and additional exchange effects via density functional theory (DFT). The long-range dispersion (van der Waals) interaction is then included with the coefficients from perturbative calculations. The new potential energy surface is shown to provide, with a modest computational effort, one of the best agreements with existing properties, and suggests that combining DFT calculations with dispersion coefficients can readily provide realistic estimates of van der Waals interactions.

Original languageEnglish
Pages (from-to)605-622
Number of pages18
JournalMolecular Physics
Volume94
Issue number4
DOIs
Publication statusPublished - 1 Jul 1998

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