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1 energy differences in the range of 17-20 kcal/ mol, see ref 3c
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For discussions on the effect of the relative electronegativity of the central atom M and its ligands on the singlet-triplet energy gap and on the preferred ground state multiplicity see: (a) Harrison, J. F.; Liedtke, R. C.; Liebman, J. F. J. Am. Chem. Soc. 1979, 101, 7162.
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0042037165
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note
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10b
-
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64
-
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0015761381
-
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(a) The expectation values of the maximum radial density of the ns and np orbitals are 1.220 and 1.217 Å for C (n = 2) and 1.79 and 2.18 A for Si (n = 3)
-
(a) The expectation values of the maximum radial density of the ns and np orbitals are 1.220 and 1.217 Å for C (n = 2) and 1.79 and 2.18 A for Si (n = 3). Desclaux, J. P. At. Data Nucl. Data Tables 1973, 12, 311.
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Desclaux, J.P.1
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0043038763
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note
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2 to separate the contribution of Is electrons from that of the four 2s and 2p carbon electrons), but this separation is, we believe, less informative than the one that we have used.
-
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70
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84893169025
-
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Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
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Schmidt, M.W.1
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Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
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71
-
-
0042037160
-
-
note
-
el, respectively.
-
-
-
-
72
-
-
0042037164
-
-
note
-
It is generally assumed that small changes in the nuclear positions will be reflected in the electronic energy in such a way that one can neglect the changes in the nuclear energy and analyze only the changes in the electronic energy.
-
-
-
-
73
-
-
0042037163
-
-
note
-
ST of 29 kcal/mol obtained for the fully optimized species.
-
-
-
-
74
-
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0042037159
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(a) Shaik and Galbraith found recently using valence bond calculations that about 25% of the bond energies of transition metal hydride cations originate in correlation with the core electrons: Shaik, S.; Galbraith, J. J. Chem. Phys. 2000, 104, 1262.
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