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

cris.virtual.departmentThermodynamik
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
dc.contributor.authorHellmann, Robert
dc.contributor.authorBich, Eckard
dc.contributor.authorVogel, Eckhard
dc.date.issued2007-12-01
dc.description.abstractA 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.versionNA
dc.identifier.doi10.1080/00268970701730096
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.scopus2-s2.0-37549031357
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14514
dc.language.isoen
dc.relation.journalMolecular Physics
dc.relation.orgunitUniversität Rostock
dc.rights.accessRightsmetadata only access
dc.subjectAb initio
dc.subjectComputational chemistry
dc.subjectElectronic structure
dc.subjectHelium pair potential
dc.subjectQuantum chemistry
dc.titleAb initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas. I. Helium-helium interatomic potential
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliographyNein
oaire.citation.endPage3023
oaire.citation.issue23-24
oaire.citation.startPage3013
oaire.citation.volume105
Files