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31
-
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85088249657
-
-
note
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-) = 5.9 eV].
-
-
-
-
33
-
-
0542364134
-
-
note
-
8) - L + (Combining low line) pair will be degenerate.
-
-
-
-
36
-
-
0003096151
-
-
2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
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Ros, P.1
Schuit, G.C.A.2
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37
-
-
0001816004
-
-
2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
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Van Der Avoird, A.1
Ros, P.2
-
38
-
-
84948313892
-
-
see p 252, eq IV-2
-
2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
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Comments Inorg. Chem.
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-
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Solomon, E.I.1
-
39
-
-
85088262119
-
-
note
-
1 orbital results from a small contribution from 4s in all clusters, possibly an artifact due to inappropriate 4s basis functions.
-
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43
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4243694033
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84861301867
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50
-
-
85088270783
-
-
note
-
2-, J the JT coupling strength and ground state geometric distortions seem to decrease. This point is still open to discussion, however.
-
-
-
-
51
-
-
0542364135
-
-
note
-
In Table 2 we use Voronoi charges which correspond, in essence, to charges calculated by integrating over Wigner-Seitz cells in solids.
-
-
-
-
52
-
-
0542387853
-
-
note
-
2, whose mechanisms are not yet completely understood.
-
-
-
-
53
-
-
0542435381
-
-
note
-
1. Another reason for this may be inappropriate basis sets used to describe virtual 4s orbitals (see section III. 1.1).
-
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54
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0007102899
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Muller, A.; Diemann, E.; Ranade, A. C. Chem. Phys. Lett. 1969, 3, 467.
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84989103733
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0031566398
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61
-
-
85088258117
-
-
note
-
2-) = 1.35 Å.
-
-
-
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63
-
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0542387852
-
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Murthy, T. S. N.; Ramalingaiah, S.; Reddy, K. N.; Salagram, M. Solid State Commun. 1986, 60, 715.
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-
64
-
-
85088273617
-
-
note
-
α1 values (section III.2), supports the assignment in Table 5.
-
-
-
-
65
-
-
0542435365
-
-
note
-
In Table 6 only the diagonal elements of the energy expressions are given. The calculations were carried out using full configuration interaction, however.
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