Ground-state properties and static dipole polarizabilities of the alkali dimers from K2n to Fr2n (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies

Lim, I.S.; Schwerdtfeger, P.; Sohnel, T.; Stoll, H.

dc.contributor.author	Lim, I.S.	en
dc.contributor.author	Schwerdtfeger, P.	en
dc.contributor.author	Sohnel, T.	en
dc.contributor.author	Stoll, H.	en
dc.date.accessioned	2009-09-03T04:39:40Z	en
dc.date.available	2009-09-03T04:39:40Z	en
dc.date.issued	2005	en
dc.identifier.citation	Journal of Chemical Physics 122 (13), 1-7. 2005	en
dc.identifier.issn	0021-9606	en
dc.identifier.other	eid=2-s2.0-24144466517	en
dc.identifier.uri	http://hdl.handle.net/2292/5187	en
dc.description	An open access copy of this article is available and complies with the copyright holder/publisher conditions.	en
dc.description.abstract	The newly adjusted energy-consistent nine-valence-electron pseudopotentials for K to Fr are used to calculate spectroscopic properties for the neutral and positively charged alkali dimers using coupled cluster and density functional theory. For the neutral dimers the static dipole polarizability was calculated. The coupled cluster results are all in excellent agreement with experimental values. The density functionals used can give quite different spectroscopic properties especially for the dipole polarizability, with the Perdew-Wang PW91 functional performing best.	en
dc.publisher	American Institute of Physics (AIP)	en
dc.relation.ispartofseries	Journal of Chemical Physics	en
dc.rights	Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/0021-9606/	en
dc.rights.uri	https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm	en
dc.source.uri	http://dx.doi.org/10.1063/1.1869979	en
dc.title	Ground-state properties and static dipole polarizabilities of the alkali dimers from K2n to Fr2n (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies	en
dc.type	Journal Article	en
dc.subject.marsden	Fields of Research::240000 Physical Sciences	en
dc.identifier.doi	10.1063/1.1869979	en
pubs.issue	13	en
pubs.begin-page	1-7	en
pubs.volume	122	en
dc.description.version	VoR - Version of Record	en
dc.rights.holder	Copyright: 2005 American Institute of Physics.	en
dc.rights.accessrights	http://purl.org/eprint/accessRights/OpenAccess	en