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I 41 M. Simonetta and A. Gavezzotti The results are insensitive to r o t a t i o n o f the molecule in its plane, as long as the molecular centre is k e p t fixed above the central Ni atom, at a distance o f 2 A. The shift o f the ethylene 7r-level is correctly calculated. References 1. 2. 3. 4. 5. 6. 26. : J. Chem. Phys. 36, 2179 (1962). : J. Chem. Phys. 36, 2189 (1962). : J. Chem. Phys. 36, 3489 (1962). : J. Chem. Phys. 39, 1397 (1963). , Clarke, G. , Harris, F. : J. Chem. Phys. 45, 4743 (1966).

46 2. Ligand Field Theory of d x Configurations in Pseudo-Axial Symmetry . . . . . . . 52 3. Electronic Spectra: d - d Transitions . . . . . . . . . . . . . . . . 69 4. Magnetic Susceptibilities . . . . . . . . . . . . . . . . . . . . 94 5. Electron Spin Resonance Spectra . . . . . . . . . . . . . . . . . 110 6. Charge-Transfer Spectra and Molecular Orbital Calculations . . . . . . . . . . 126 7. Photoelectron Spectra 137 ........................................

Avoird, A. Van der: Phys. Rev. B 8, 2441 (1973). 45. : J. Chem. Phys. 62, 3193 (1975). 46. , Avoird, A. Van der: Surface Sci. 29, 501 (1972). 47. Anders, L. : J. Chem. Phys. 59, 5277 (1973). 48. Anders, L. : J. Chem. Phys. 62, 1641 (1975). 49. : J. Chem. Phys. 45, 2254 (1966). 50. : J. Chem. Phys. 26, 1147 (1957). 51. : Surface Sci. 26, 109 (1971). 52. Anderson, A. : J. Chem. Phys. 61, 4545 (1974). 53. : Phys. Rev. Lett. 30, 1202 (1973). 43 Ligand Field Theory of Metal Sandwich Complexes Keith D.

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