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Calculated ground state potential surface and excitation energies for the copper trimerIn the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.
Document ID
19860044285
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Walch, S. P.
(NASA Ames Research Center Moffett Field; Eloret Corp., Sunnyvale, CA, United States)
Laskowski, B. C.
(Analatom, Inc. Sunnyvale, CA, United States)
Date Acquired
August 12, 2013
Publication Date
March 1, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 84
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
86A29023
Funding Number(s)
CONTRACT_GRANT: NCC2-296
CONTRACT_GRANT: NAS2-11922
Distribution Limits
Public
Copyright
Other

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