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The nature of the bonding in XCO for X = Fe, Ni, and CuThe bonding in the (5,3)Sigma - and 3Delta states of FeCO, the (3,1)Sigma + , 3Delta, and 3Pi states of NiCO, and the 2Sigma + state of CuCO are analyzed using the constrained-space orbital-variation (CSOV) technique for both (CASSCF) and SCF wave functions. The bonding is discussed in terms of sigma repulsion between the metals 4s and the CO 5-sigma and CO-to-metal sigma donation when there is an empty or partly occupied d-sigma orbital and metal-to-CO 2pi(asterisk) backdonation. The bonding is compared for the different metals and between the different states.
Document ID
19860059320
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Bagus, P. S.
(IBM Research Laboratory San Jose, CA, United States)
Nelin, C. J.
(Analatom Inc. Sunnyvale, CA, United States)
Roos, B. O.
(Lunds Universitet Lund, Sweden)
Date Acquired
August 12, 2013
Publication Date
July 1, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 85
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
86A44058
Distribution Limits
Public
Copyright
Other

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