Electronic energy levels of intermediates in the nickel carbonylation reaction
- 15 March 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (6) , 3415-3419
- https://doi.org/10.1063/1.441495
Abstract
Using the multiple scattering Xa method, electronic energy levels have been found self-consistently for the intermediates Ni(CO)n, n = 1,2,3 in the formation of nickel tetracarbonyl via the Ni–CO surface reaction. Linear geometries have been assumed for NiCO and Ni(CO)2, and a trigonal planar conformation for Ni(CO)3, in accordance with previously published IR spectra. The intermediates were assumed to be in the gas phase, free of surface interaction. From the energy level structure found, all three of the intermediates were determined to be diamagnetic, as Ni(CO)4 is known to be.Keywords
This publication has 29 references indexed in Scilit:
- The adsorption sites of CO on Ni(111) as determined by infrared reflection-absorption spectroscopySurface Science, 1979
- Structure and vibrations of CO adsorbed on the Ni(100)p(2 × 2)O and c(2 × 2)O surfacesSolid State Communications, 1977
- The orientation of CO adsorbed on Ni(100)Chemical Physics Letters, 1977
- Angle-resolved photoemission studies of the nickel (111) surface and its interaction with carbon monoxidePhysical Review B, 1976
- Interpretation of the photoelectron spectra of molecularly adsorbed COSolid State Communications, 1975
- Ab initiocalculations of transition metal complexesMolecular Physics, 1974
- Electronic structure of the nickel tetracyanonickelate Ni(CN) 4 2? and nickel carbonyl Ni(CO)4. An ab-initio LCAO-MO-SCF calculationTheoretical Chemistry Accounts, 1973
- Determination of the electronic structures of metal complexes by the scf-xα scattered-wave methodInternational Journal of Quantum Chemistry, 1972
- Photoemission Energy-Level Measurements of Chemisorbed CO and O on NiPhysical Review Letters, 1971
- Ab initiomolecular orbital calculations of transition metal complexesMolecular Physics, 1971