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Journal of Chemical Physics

Volumn 99, Issue 3, 1993, Pages 1801-1815

Theoretical study of the monocarbonyls of first-row transition metal atoms

(1) Fournier, René a

a NATIONAL RESEARCH COUNCIL CANADA (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001131017 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.465297 Document Type: Article

Times cited : (109)

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- I calculated uncoupled frequencies with three alternative definitions. In the first set, which is the one reported in Table VII, I obtain the CO stretch force constant from an average of the magnitude of the force acting on the oxygen atom for small positive and negative displacements of the oxygen atom along the CO bond axis (two-term average). In the second definition, I also include the magnitude of forces acting on the carbon atom (four-term average). In the third definition, I consider small positive and negative displacements of both carbon and oxygen atoms and average the magnitude of forces on both carbon and oxygen atoms (eight-term average). This last definition implicitly includes some of the coupling with the MC stretch since a displacement of the carbon atom changes [formula omitted] In all three cases, I used the free CO reduced mass [formula omitted] The second definition gave frequencies that were smaller than those obtained from the first definition by [formula omitted] ([formula omitted] on average). The third definition gave frequencies that were always slightly smaller than the fully coupled CO stretch frequencies of Table V; the largest difference is [formula omitted] for singlet NiCO and doublet CoCO. Blomberg et al. calculated a difference of [formula omitted] between coupled and uncoupled NiC–O stretch frequencies, but did not describe the precise definition of uncoupled CO stretch frequency they used

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