| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hellmann, Robert | - |
| dc.contributor.author | Bich, Eckard | - |
| dc.contributor.author | Vogel, Eckhard | - |
| dc.date.accessioned | 2022-09-30T09:38:07Z | - |
| dc.date.available | 2022-09-30T09:38:07Z | - |
| dc.date.issued | 2007-12-01 | - |
| dc.identifier.issn | 0026-8976 | - |
| dc.identifier.issn | 1362-3028 | - |
| dc.description.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. | - |
| dc.description.sponsorship | Universität Rostock | - |
| dc.language.iso | eng | - |
| dc.relation.ispartof | Molecular Physics | - |
| dc.subject | Ab initio | - |
| dc.subject | Computational chemistry | - |
| dc.subject | Electronic structure | - |
| dc.subject | Helium pair potential | - |
| dc.subject | Quantum chemistry | - |
| dc.title | Ab initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas. I. Helium-helium interatomic potential | - |
| dc.type | Article | - |
| dc.identifier.doi | 10.1080/00268970701730096 | - |
| dc.identifier.scopus | 2-s2.0-37549031357 | - |
| dcterms.bibliographicCitation.volume | 105 | - |
| dcterms.bibliographicCitation.issue | 23-24 | - |
| dcterms.bibliographicCitation.pagestart | 3013 | - |
| dcterms.bibliographicCitation.pageend | 3023 | - |
| local.submission.type | only-metadata | - |
| dc.type.article | Scientific Article | - |
| hsu.peerReviewed | ✅ | - |
| item.grantfulltext | none | - |
| item.openairetype | Article | - |
| item.fulltext_s | No Fulltext | - |
| item.languageiso639-1 | en | - |
| item.fulltext | No Fulltext | - |
| crisitem.author.dept | Thermodynamik | - |
| crisitem.author.parentorg | Fakultät für Maschinenbau und Bauingenieurwesen | - |
| Appears in Collections: | 6 - Publication references (without fulltext) of your publications before HSU | |
CORE Recommender
User Tools
Items in openHSU are protected by copyright, with all rights reserved, unless otherwise indicated.