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DC Field | Value | Language |
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dc.contributor.author | Monten, Ruben | - |
dc.contributor.author | HAJGATO, Balazs | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2011-12-16T15:33:25Z | - |
dc.date.available | 2011-12-16T15:33:25Z | - |
dc.date.issued | 2011 | - |
dc.identifier.citation | MOLECULAR PHYSICS, 109(19), p. 2317-2339 | - |
dc.identifier.issn | 0026-8976 | - |
dc.identifier.uri | http://hdl.handle.net/1942/12832 | - |
dc.description.abstract | The static dipole polarizabilities of Ne, CO, N(2), F(2), HF, H(2)O, HCN, and C(2)H(2) (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C(2)H(4) (ethylene) and C(2)H(6) (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%. | - |
dc.description.sponsorship | All calculations presented in this work have been performed on a Compaq ES47 work station at Hasselt University, Belgium. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government – department EWI. This work has been supported by the FWO-Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the Bijzonder Onderzoeks Fonds (BOF: special research fund) at Hasselt Univeity. M.S.D and B.H. especially acknowledge financial support from a Research Program of the Research Foundation - Flanders (FWO_Vlaanderen; project number G.0350.09 N, entitled 'From orbital imaging to quantum similarity in momentum space'. R.M. was the recipient of a one-month scholarship in summer 2010 after the completion of his third bachelor year in physics at Hasselt University, including a training stay of 10 weeks in the research group of Theoretical Chemistry and Molecular Modeling. He is currently studying physics at the master level at the Katholieke Universiteit Leuven. | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.subject.other | electronic polarizability,molecular relaxation,electronic correlation,energy extrapolation,asymptotically complete basis sets,chemical accuracy | - |
dc.subject.other | electronic polarizability; molecular relaxation; electronic correlation; energy extrapolation; asymptotically complete basis sets; chemical accuracy | - |
dc.title | Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 2339 | - |
dc.identifier.issue | 19 | - |
dc.identifier.spage | 2317 | - |
dc.identifier.volume | 109 | - |
local.format.pages | 23 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Monten, R; Hajgato, B; Deleuze, MS] Hasselt Univ, B-3590 Diepenbeek, Belgium. michael.deleuze@uhasselt.be | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1080/00268976.2011.579580 | - |
dc.identifier.isi | 000296570100002 | - |
item.fullcitation | Monten, Ruben; HAJGATO, Balazs & DELEUZE, Michael (2011) Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets. In: MOLECULAR PHYSICS, 109(19), p. 2317-2339. | - |
item.fulltext | With Fulltext | - |
item.validation | ecoom 2012 | - |
item.contributor | Monten, Ruben | - |
item.contributor | HAJGATO, Balazs | - |
item.contributor | DELEUZE, Michael | - |
item.accessRights | Restricted Access | - |
crisitem.journal.issn | 0026-8976 | - |
crisitem.journal.eissn | 1362-3028 | - |
Appears in Collections: | Research publications |
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monten2011.pdf Restricted Access | Published version | 376.78 kB | Adobe PDF | View/Open Request a copy |
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