Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5035
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dc.contributor.authorMARTIN, Jan-
dc.date.accessioned2007-12-20T15:54:58Z-
dc.date.available2007-12-20T15:54:58Z-
dc.date.issued1999-
dc.identifier.citationChemical physics letters, 303(3-4). p. 399-407-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/5035-
dc.description.abstractExtensive ab initio calibration calculations combined with infinite-basis limit extrapolations lead to a ground-state dissociation energy of Be-2, D-e = 944 +/- 25 cm(-1), substantially higher than the accepted experimental value. Our best computed spectroscopic observables (experimental values in parentheses) are G(1) - G(0)= 223.7 (223.8), G(2)- G(1)= 173.8(169 +/- 3), G(3)- G(2) = 125.4(122 +/- 3), and Bo = 0.6086 (0.609) cm(-1) revised spectroscopic constants are proposed. Multireference calculations based on a full valence CAS(4/8) reference space suffer from unbalanced description of angular correlation; for higher accuracy, the (3s,3p) orbitals should be added to the reference space. The quality of coupled-cluster results depends crucially on the description of connected triple excitations. (C) 1999 Elsevier Science B.V. All rights reserved.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.subject.otherSIZE-EXTENSIVE MODIFICATION; TOTAL ATOMIZATION ENERGIES; COUPLED-CLUSTER METHOD; BASIS-SET CONVERGENCE; CONFIGURATION-INTERACTION; ELECTRONIC-STRUCTURE; POTENTIAL CURVE; BERYLLIUM DIMER; BE2; CI-
dc.titleThe ground-state spectroscopic constants of Be-2 revisited-
dc.typeJournal Contribution-
dc.identifier.epage407-
dc.identifier.issue3-4-
dc.identifier.spage399-
dc.identifier.volume303-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/S0009-2614(99)00214-6-
dc.identifier.isi000079900700023-
item.fulltextNo Fulltext-
item.contributorMARTIN, Jan-
item.fullcitationMARTIN, Jan (1999) The ground-state spectroscopic constants of Be-2 revisited. In: Chemical physics letters, 303(3-4). p. 399-407.-
item.accessRightsClosed Access-
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