Title: | Ab initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas. I. Helium-helium interatomic potential | Authors: | Hellmann, Robert Bich, Eckard Vogel, Eckhard |
Language: | eng | Keywords: | Ab initio;Computational chemistry;Electronic structure;Helium pair potential;Quantum chemistry | Issue Date: | 1-Dez-2007 | Document Type: | Article | Journal / Series / Working Paper (HSU): | Molecular Physics | Volume: | 105 | Issue: | 23-24 | Page Start: | 3013 | Page End: | 3023 | Abstract: | A helium-helium interatomic potential energy curve was determined from quantum-mechanical ab initio calculations. Very large atom-centred basis sets including a newly developed d-aug-cc-pV8Z basis set supplemented with bond functions and ab initio methods up to full CI were applied. The aug-cc-pV7Z basis set of Gdanitz (J. Chem. Phys. 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 ab initio calculated values. In a following paper this potential model will be used in the framework of quantum-statistical mechanics and of the corresponding kinetic theory to calculate the most important thermophysical properties of helium governed by two-body and three-body interactions. |
Organization Units (connected with the publication): | Universität Rostock | ISSN: | 0026-8976 1362-3028 |
Verlags-DOI: | 10.1080/00268970701730096 |
Appears in Collections: | 6 - Publication references (without fulltext) of your publications before HSU |
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