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A density functional study of FeCO, FeCO-, and FeCO+.
- Source :
-
Journal of Chemical Physics . 6/1/1994, Vol. 100 Issue 11, p8233. 7p. - Publication Year :
- 1994
-
Abstract
- The binding energies, structural parameters, and vibrational frequencies of FeCO, FeCO-, and FeCO+ were studied with a linear combination of Gaussian-type orbitals-density functional (LCGTO-DF) method. The ground state of FeCO is found to be 3Σ- and the calculated dissociation energy, with respect to ground state Fe(5D,3d64s2) and CO (1Σ+), is 30 kcal/mol; after correcting for the atomic states separation of the iron atom this value becomes 17 kcal/mol, which is relatively close to the most recent experimental values 8.1±3.5–10.5±3.7 kcal/mol. Quartet ground states were found for both FeCO+ and FeCO- and the calculated dissociation energies (with respect to ground state Fe+, Fe-, and CO) are 50 and 31 kcal/mol, respectively. There is agreement between theory and experiment in that D(FeCO+)>=D(FeCO-)>=D(FeCO). The ωe’s we calculate for FeCO are, in cm-1, 658 (Fe–C stretch), 1982 (C–O stretch), and 368 (bend). These values are reasonably close to their experimental counterparts, 530±10, 1950±10, and 330±50. For FeCO- we have found 566 and 272 cm-1 for the Fe–C stretch and bend modes while the experimental values are 465±10 and 230±40 cm-1. A frequency of 1831 cm-1 is predicted for the C–O stretch of FeCO-. The σ-donation (CO→Fe) and π-back-donation (Fe→CO) charge transfer mechanism is operative in these species. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DENSITY functionals
*GAUSSIAN processes
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 100
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7617440
- Full Text :
- https://doi.org/10.1063/1.466766