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34047232104
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The MO designations used here are not the proper terms in the usual sense applied to ground-state occupation pattern because ground states in the present model can have an open-shell character and hence involve unoccupied molecular orbitals
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The MO designations used here are not the proper terms in the usual sense applied to ground-state occupation pattern because ground states in the present model can have an open-shell character and hence involve "unoccupied" molecular orbitals.
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22
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34047193722
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DA range from -9.8 to -0.8 eV. In so doing, the sparkles were rigidly positioned on both sides of the stilbene molecule distant by 2.7 Å from the 4,4′-atoms on the CH bond lines and varied in the range of ±0.05e to ±2e.
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DA range from -9.8 to -0.8 eV. In so doing, the sparkles were rigidly positioned on both sides of the stilbene molecule distant by 2.7 Å from the 4,4′-atoms on the CH bond lines and varied in the range of ±0.05e to ±2e.
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23
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34047238898
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The step-like sections on the lines correspond to a jump in the DA properties of the substituents when the local HOMO of the D and the LUMO of the A become the global frontier MOs of the molecule; the congested points thus represent merely a ΔEDA-scale-induced computational effect
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DA-scale-induced computational effect.
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