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By Jack D Dunitz; et al

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40. Yates, J. : Chem. Eng. News 52 (34), 19 (1974). 41. J. (1972). 42. : Surface Sci. 33, 493 (1972). 43. : Phys. Rev. 7, 3629 (1973). 44. , 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.

2H 0r6 2) 21? 3I'[ 0rg2) 2 I I . 2:, (~26)a~-,2:, (83) -8B+4C - x/6 B 4B+3C x/~(B+C) 0 - 5 w/3-B 3B (4B +C) 0 +5c - 3,/5B V~(3B+C) -6B+3C - 3x/~B 12B+4C (rr 2 8 ) II (6 3 ) Note: In Tables 4, 5, and 6, where more than one state belonging to the same irreducible representation is obtained from a given configuration their compositions are indicated in terms of the appropriate vector products. Table 5: Matrices of Electrostatic Repulsion f o r d 4 Configurations in C~v Symmetry. (2 1S, 2 1D, 2 1G, 1/) 1£+ 027r 2 t72 rr2 0 2 82 +17B+9C tr 2 82 o 7r25 ~r4 6B+2C -10x/3B -16B+9C -2x/~B o7r26 r¢4 +6C 7r2 82 3~--.

In the last example, a serious handicap is the extreme sensitivity of the calculations to the parameterization of the metal atoms. In a paper concerning the spin states of metal dimer complexes (38) as studied by EHT, heavy manipulation of the original theory was needed. In the field of transition metal coordination compounds self-consistent charge (SCC) calculations (of the type already mentioned for electronegative atoms) are essential to obtain the diagonal elements Hii. As a further example of the results to be expected from EHT in the field of coordination compounds, a more detailed survey will be given of the analysis of M(CO)n fragments (39) (M = transition metal).

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