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1842645912
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ψ is an orbital that is occupied by a spin-down electron, while ψ is occupied by a spin-up electron.
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85086526939
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4) character in this state.
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95
-
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1842797133
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note
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The UB3LYP functions are very similar to the RB3LYP ones, while the ROHF and UHF functions are more intermediate between the Fe(II) and Fe(III) functions, consistent with the trends in Table 2 and the general notion that the HF description of the bonding in transition metal complexes is too ionic.
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1842645910
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note
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58 In the spin-polarized picture, the spin density around the iron is governed by the difference between a completely filled spin-up 3d shell and a partially covalent spin-down 3d shell, and the two shells are allowed to indivdually adjust their radial expansion. On the other hand, in the spin-restricted method the whole spin density is described by the five metal-based open shell MOs that therefore have to be covalent to give a realistic description. Consequently the radial functions of these orbitals lack the freedom to individually adjust and display the net radial expansion effect due to covalency more directly. In INDO/S calculations the UHF and ROHF wave functions have virtually identical energies.
-
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-
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99
-
-
85086526221
-
-
note
-
2 and e MOs and only integrated over the Fe 3d part of the wave function.
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100
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85086526333
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note
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65 for the excited states are calculated by diagonalizing the first-order density matrix for a given state. The advantage of the CI method over ΔSCF calculations is that despite the presence of relaxation, all excited states remain orthogonal to the ground state and to other excited states.
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