NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Structure and energetics of Cr(CO)6 and Cr(CO)5The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.
Document ID
19930046592
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Barnes, Leslie A.
(Eloret Inst., Palo Alto; IBM Almaden Research Center San Jose; NASA, Ames Research Center, Moffett Field, CA, United States)
Liu, Bowen
(IBM Almaden Research Center San Jose, CA, United States)
Lindh, Roland
(Lund Univ. Sweden)
Date Acquired
August 16, 2013
Publication Date
March 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 98
Issue: 5
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A30589
Funding Number(s)
CONTRACT_GRANT: NCC2-741
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available