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85037481393
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note
-
Throughout this paper, ET refers to a complete transfer of the electron and CT refers to a partial transfer of the electronic density. This distinction should, of course, be understood only in qualitative terms to help in distinguishing between the two limits of a continuous transition between the localized and delocalized regimes.
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85037455105
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d « 1 is given in ref 4. In this limit, Δe = Δz.
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d « 1 is given in ref 4. In this limit, Δe = Δz.
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85037455704
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20b,c that is close to unity for usual conditions of ET.
-
20b,c that is close to unity for usual conditions of ET.
-
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59
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85037474093
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12.
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12.
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60
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84961983439
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A similar definition of the invariant reorganization energy involving the transformation-invariant bilinear scalar product of the electronic density matrix of the solute with the inertial response function of the solvent is given in Basilevsky, M. V.; Chudinov, G. E.; Newton, M. D. Chem. Phys. 1994, 179, 263.
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85037473830
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The two adiabatic states do not mix if the non-Condon term is relaxed. Electronic transitions are then induced by the nuclear kinetic energy operator neglected in the Born-Oppenheimer approximation.
-
The two adiabatic states do not mix if the non-Condon term is relaxed. Electronic transitions are then induced by the nuclear kinetic energy operator neglected in the Born-Oppenheimer approximation.
-
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62
-
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85037482029
-
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note
-
GMH > 0 and ΔE > 0 in the GMH and adiabatic representations.
-
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63
-
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85037447815
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-
GMH| and a decrease in Δe.
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GMH| and a decrease in Δe.
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max instead of inn in eq 101 considerably underestimates the distance rcr.
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max instead of inn in eq 101 considerably underestimates the distance rcr.
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