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What we call LMCT transitions are not really ligand-to-metal CT transitions, the classification in terms of LMCT used here being merely based on the character of the orbitals involved in the transitions. In fact, a thorough analysis of the changes in Mulliken population accompanying these transitions reveals that no net charge transfer occurs from the ligand to the metal, but only a reorganization of the electronic density occurs, which happens quite frequently in the so-called LMCT states of transition-metal complexes (for an extensive discussion on this topic, see ref 31, Therefore, the well-known failure of TDDFT in predicting the excitation energies of charge-transfer states correctly (see refs 31-35) does not occur here, and the TDDFT energies calculated for the LMCT states can be trusted
-
What we call LMCT transitions are not really ligand-to-metal CT transitions, the classification in terms of LMCT used here being merely based on the character of the orbitals involved in the transitions. In fact, a thorough analysis of the changes in Mulliken population accompanying these transitions reveals that no net charge transfer occurs from the ligand to the metal, but only a reorganization of the electronic density occurs, which happens quite frequently in the so-called LMCT states of transition-metal complexes (for an extensive discussion on this topic, see ref 31). Therefore, the well-known failure of TDDFT in predicting the excitation energies of charge-transfer states correctly (see refs 31-35) does not occur here, and the TDDFT energies calculated for the LMCT states can be trusted.
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The optical absorption spectrum of an excited vibronic state arises from the sum of all possible Franck-Condon transitions to vibrational levels in a higher electronic state. When the origin state is vibrationally cold, transitions originating at the equilibrium geometry are favored because the wave function has maximum amplitude there. However, when the origin state is hot, upward transitions originating closer to the classical turning points become increasingly probable. By their very nature, the vibrational states with high quantum numbers have a higher density of vibrational oscillators below them than do states with lower quantum numbers, and they will therefore cool faster, resulting in different wavelength regions having different cooling lifetimes, as observed here
-
The optical absorption spectrum of an excited vibronic state arises from the sum of all possible Franck-Condon transitions to vibrational levels in a higher electronic state. When the origin state is vibrationally cold, transitions originating at the equilibrium geometry are favored because the wave function has maximum amplitude there. However, when the origin state is hot, upward transitions originating closer to the classical turning points become increasingly probable. By their very nature, the vibrational states with high quantum numbers have a higher density of vibrational oscillators below them than do states with lower quantum numbers, and they will therefore cool faster, resulting in different wavelength regions having different cooling lifetimes, as observed here.
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