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Vibrational frequencies for Be3 and Be4The harmonic frequencies of Be3 and Be4, evaluated by multireference configuration-interaction (MRCI) and singles and doubles coupled-cluster (CCSD) methods, are reported, as are IR intensities evaluated by using the double harmonic approximation. A comparison of the results shows that the CCSD method augmented with a correction for connected triple excitations, CCSD(T), can be a viable alternative to MRCI for determining the ground-state properties of small Be clusters (other than the dimer). Results of normal mode analyses indicate that the anharmonic vibrational frequencies of Be3 and Be4 are reasonably consistent at the CCSD, CCSD(T), or MRCI levels of treatment.
Document ID
19900049774
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Rendell, Alistair P.
(NASA Ames Research Center Moffett Field, CA, United States)
Lee, Timothy J.
(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
June 15, 1990
Publication Information
Publication: Journal of Chemical Physics
Volume: 92
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
90A36829
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Other

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