dc.contributor.author
Steenbergen, Krista G.
dc.contributor.author
Gaston, Nicola
dc.contributor.author
Müller, Carsten
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2018-06-08T02:57:42Z
dc.date.available
2014-11-17T10:35:17.261Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/14207
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-18404
dc.description.abstract
Method of increments (MI) calculations reveal the n-body correlation
contributions to binding in solid chlorine, bromine, and iodine. Secondary
binding contributions as well as d-correlation energies are estimated and
compared between each solid halogen. We illustrate that binding is entirely
determined by two-body correlation effects, which account for >80% of the
total correlation energy. One-body, three-body, and exchange contributions are
repulsive. Using density-fitting (DF) local coupled-cluster singles, doubles,
and perturbative triples for incremental calculations, we obtain excellent
agreement with the experimental cohesive energies. MI results from DF local
second-order Møller-Plesset perturbation (LMP2) yield considerably over-bound
cohesive energies. Comparative calculations with density functional theory and
periodic LMP2 method are also shown to be less accurate for the solid
halogens.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::541 Physikalische Chemie
dc.title
Method of increments for the halogen molecular crystals
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
The Journal of Chemical Physics. - 141 (2014), 12, Artikel Nr. 124707
dc.title.subtitle
Cl, Br, and I
dcterms.bibliographicCitation.doi
10.1063/1.4896230
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4896230
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.mycore.fudocsId
FUDOCS_document_000000021303
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000004158
dcterms.accessRights.openaire
open access