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Article Dans Une Revue Molecular Physics Année : 2007

Ab initio potential energy curve for the helium atom pair and thermophysical properties of the dilute helium gas. I. Helium-helium interatomic potential

Eckard Bich
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Robert Hellmann
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Résumé

A helium-helium interatomic potential energy curve was determined from quantum-mechanical \textit{ab initio} calculations. Very large atom-centred basis sets including a newly developed d-aug-cc-pV8Z basis set supplemented with bond functions and \textit{ab initio} methods up to Full CI were applied. The aug-cc-pV7Z basis set of Gdanitz (\emph{J. Chem. Phys.}, \textbf{113}, 5145 (2000)) was modified to be more consistent with the aug-cc-pV5Z and aug-cc-pV6Z basis sets. The diagonal Born-Oppenheimer corrections as well as corrections for relativistic effects were also calculated. A new analytical representation of the interatomic potential energy was fitted to the \emph{ab initio} calculated values. In a following paper this potential model will be used in the framework of the quantum-statistical mechanics and of the corresponding kinetic theory to calculate the most important thermophysical properties of helium governed by two-body \textcolor{red}{and three-body} interactions.

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Dates et versions

hal-00513152 , version 1 (01-09-2010)

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Eckhard Vogel, Eckard Bich, Robert Hellmann. Ab initio potential energy curve for the helium atom pair and thermophysical properties of the dilute helium gas. I. Helium-helium interatomic potential. Molecular Physics, 2007, 105 (23-24), pp.3013-3023. ⟨10.1080/00268970701730096⟩. ⟨hal-00513152⟩

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