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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5035

Title: The ground-state spectroscopic constants of Be-2 revisited
Authors: MARTIN, Jan
Issue Date: 1999
Publisher: ELSEVIER SCIENCE BV
Citation: 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.
URI: http://hdl.handle.net/1942/5035
DOI: 10.1016/S0009-2614(99)00214-6
ISI #: 000079900700023
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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