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http://hdl.handle.net/1942/5035
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.date.accessioned | 2007-12-20T15:54:58Z | - |
dc.date.available | 2007-12-20T15:54:58Z | - |
dc.date.issued | 1999 | - |
dc.identifier.citation | Chemical physics letters, 303(3-4). p. 399-407 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/5035 | - |
dc.description.abstract | Extensive 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.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject.other | SIZE-EXTENSIVE MODIFICATION; TOTAL ATOMIZATION ENERGIES; COUPLED-CLUSTER METHOD; BASIS-SET CONVERGENCE; CONFIGURATION-INTERACTION; ELECTRONIC-STRUCTURE; POTENTIAL CURVE; BERYLLIUM DIMER; BE2; CI | - |
dc.title | The ground-state spectroscopic constants of Be-2 revisited | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 407 | - |
dc.identifier.issue | 3-4 | - |
dc.identifier.spage | 399 | - |
dc.identifier.volume | 303 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1016/S0009-2614(99)00214-6 | - |
dc.identifier.isi | 000079900700023 | - |
item.fulltext | No Fulltext | - |
item.fullcitation | MARTIN, Jan (1999) The ground-state spectroscopic constants of Be-2 revisited. In: Chemical physics letters, 303(3-4). p. 399-407. | - |
item.contributor | MARTIN, Jan | - |
item.accessRights | Closed Access | - |
Appears in Collections: | Research publications |
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