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Title: | The ground-state spectroscopic constants of Be-2 revisited | Authors: | MARTIN, Jan | Issue Date: | 1999 | Publisher: | ELSEVIER SCIENCE BV | Source: | Chemical physics letters, 303(3-4). p. 399-407 | 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. | Keywords: | SIZE-EXTENSIVE MODIFICATION; TOTAL ATOMIZATION ENERGIES; COUPLED-CLUSTER METHOD; BASIS-SET CONVERGENCE; CONFIGURATION-INTERACTION; ELECTRONIC-STRUCTURE; POTENTIAL CURVE; BERYLLIUM DIMER; BE2; CI | Document URI: | http://hdl.handle.net/1942/5035 | DOI: | 10.1016/S0009-2614(99)00214-6 | ISI #: | 000079900700023 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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