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Theoretical investigations of the structures and binding energies of Be(n) and Mg(n) (n = 3-5) clustersThe equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers have been determined using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. The best estimates of the cluster binding energies are 24, 83, and 110 kcal/mol for Be3, Be4, and Be5; and 9, 31, and 41 kcal/mol for Mg3, Mg4, and Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters.
Document ID
19900034360
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Rendell, Alistair P.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(Eloret Institute Sunnyvale, CA, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1990
Publication Information
Publication: Journal of Chemical Physics
Volume: 92
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
90A21415
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Other

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