Abstract
Background: The adiabatic approach and thermal population of starting state sublevels in vibronic transition at non degenerate combining states of molecular chromophores open ways to calculate pure-electronic transition frequency (combining states gap) individually from diffuse absorption or emission spectra. Results: Experimental data and the theory show, that the model fits to homogene chromophores at room and not low temperatures to escape degeneration and inhomogeneity. Side result of the approach is possibility to view inhomogeneity of chromophores or solvent site inhomogeneity. Conclusions: The approach is applied to vibronic spectra of molecular systems: molecules in different aggregate states, molecular crystals, color and F-centers, films and quantum dots. The trouble with the procedure is using wings of spectra, where the errors can be introduced by overlapping of impurities spectra and even by measurement inaccuracy.
Highlights
Elementary cell in molecular crystal may consist from identical but differently oriented molecules, so the spectrum would appear as completed from different, inhomogeneous chromophore nature
Best fit as it will be seen below is for graphene-based quantum dots (GQD)
The emission spectra and φ-functions of the GQDs are shown in figure 3
Summary
It was shown recently [1,2,3,4], that frequency of purely electronic, 0–0-transitions could be determined from 2.1. Ψi (xi , qk ) and finishing Ψ j (x j , qk ) states, where xi, j and qk are generalized coordinate of electrons and nuclei, when in elementary state of the system dipole transition crossections are reversible, gives r r. In the scope of combining start (Е1) and finish (Е2) state the energies for depletion of transition quantum on h∆ν = h |ν −ν0 | about hν0 the crossections are equal and proportional to. The crossection for transition E1 → E1 + h∆ν in Stokes region (ν>ν0) at thermal equilibrium onsublevels of ground state is proportional to. The relative value of the integral in (5) depends on temperature by population of energy interval [0, h∆ν]. The ν0 achieved from absorption spectra and the one for excited state differ as the finish structures of slow, nuclei and the new electronic systems after transitions relax to match in between and medium
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