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Theoretical study of the electron affinities of Cu, Cu2, and Cu3The modified pair functional method is used here to compute the electron affinities of the negative ions of Cu, Cu2, and Cu3 to equal relative accuracy. The results show that, while the extra electron in Cu2(-) occupies a sigma(u) antibonding orbital, the orbital is polarized to reduce the density in the internuclear rergion. The calculations also show that Cu3(-) is a closed-shell linear molecule in its ground state, and that there is an excited triplet state about 0.7 eV higher in energy. This strongly suggests that photodetachment from the excited triplet state is responsible for the low energy structure observed in the photoelectron spectrum of Cu3(-).
Document ID
19880037871
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(ELORET Institute Sunnyvale, CA, United States)
Date Acquired
August 13, 2013
Publication Date
January 15, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 88
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
88A25098
Distribution Limits
Public
Copyright
Other

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