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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. Warren Department of Chemistry, University College, Cardiff, Wales, United Kingdom. Table o f Contents 1. Introduction . . . . . . . . .
A C oj_ oj_ E Fig. 39. N2 orientations (solid lines) near a stepped W cluster. Letters refer to entries in Table VII. One of the most promising tools in the study of the nature and structure of adsorbed molecules is photoelectron spectroscopy (40), and results from such experiments can be compared with EHT calculations. As an example, the experimental and calculated spectra of ethylene on Ni(111) are compared in Fig. 40. In the calculations, the model surface consisted of a Ni atom surrounded by six nearest neighbours in the surface plane and three in the plane below.
Thus leading to eigenstates which approximate closely to welt defined a p n q 5 r sub-shell configurations. For sandwich compounds of the 3 d elements, with which this work is largely concerned, spin-orbit effects are usually relatively small in comparison with the ligand field and interelectronic repulsion terms, and for many purposes it is not necessary to carry out calculations which include fully these interactions. Thus, retaining only the first and last terms of H', one uses as basis functions the C, v ligand field o, 7r, and 6 eigenfunctions given above, and constructs in the usual way (39) the required symmetry adapted combinations of determinental functions corresponding to the appropriate one-electron products.