An SCF Xα scattered-wave calculation for ferrocene

N. Rösch; K. H. Johnson

doi:10.1016/0009-2614(74)85428-X

An SCF Xα scattered-wave calculation for ferrocene

N. Rösch, K. H. Johnson

Massachusetts Institute of Technology

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Abstract

An SCF Xα SW calculation using overlapping spheres has been carried out for ferrocene. The agreement with the observed optical absorption spectrum, both for d<d transitions and charge<transfer excitations, is excellent. The calculated ionization spectrum agrees well with experimental measurements, leading, however, to a different interpretation for the two lowest ionization potentials. The level ordering for the highest occupied orbitals in ferrocene and the lowest unoccupied orbital is found to be: e_1g(π-Cp) e_1u(π-Cp) e_2g(3d) a_1g(3d) ^* _1g(3d).

Original language	English
Pages (from-to)	179-184
Number of pages	6
Journal	Chemical Physics Letters
Volume	24
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(74)85428-X
State	Published - 15 Jan 1974
Externally published	Yes

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title = "An SCF Xα scattered-wave calculation for ferrocene",

abstract = "An SCF Xα SW calculation using overlapping spheres has been carried out for ferrocene. The agreement with the observed optical absorption spectrum, both for d1g(π-Cp) e1u(π-Cp) e2g(3d) a1g(3d) * 1g(3d).",

author = "N. R{\"o}sch and Johnson, {K. H.}",

note = "Funding Information: L t Research sponsored by the Air Force Office of Scientific Funding Information: One of us (N.R.) is gratefui to the DeutscheF or-schungsgemeinschaffto r financial support.",

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AU - Rösch, N.

AU - Johnson, K. H.

N1 - Funding Information: L t Research sponsored by the Air Force Office of Scientific Funding Information: One of us (N.R.) is gratefui to the DeutscheF or-schungsgemeinschaffto r financial support.

PY - 1974/1/15

Y1 - 1974/1/15

N2 - An SCF Xα SW calculation using overlapping spheres has been carried out for ferrocene. The agreement with the observed optical absorption spectrum, both for d1g(π-Cp) e1u(π-Cp) e2g(3d) a1g(3d) * 1g(3d).

AB - An SCF Xα SW calculation using overlapping spheres has been carried out for ferrocene. The agreement with the observed optical absorption spectrum, both for d1g(π-Cp) e1u(π-Cp) e2g(3d) a1g(3d) * 1g(3d).

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DO - 10.1016/0009-2614(74)85428-X

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VL - 24

SP - 179

EP - 184

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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An SCF Xα scattered-wave calculation for ferrocene

Abstract

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