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 language | English |
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Pages (from-to) | 605-622 |
Number of pages | 18 |
Journal | Molecular Physics |
Volume | 94 |
Issue number | 4 |
DOIs | |
Publication status | Published - 1 Jul 1998 |