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Report No.

Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

Pomogaev, V.*; Pomogaeva, A.*; Avramov, P.; Jalkanen, K. J.*; Kachin, S.*

Three polycyclic organic molecules in various solvents under thermo-dynamical influence were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics (SQMMD) method for simulating electronic-vibrational spectra. The absorption bands of estradiol, benzene, and cyanoanthracene have been simulated, and most notably, the increase in the spectral intensity for the lowest excited state transition as the temperature is increased observed experimentally is well reproduced. In addition, this method has been extended to also treat luminescent processes, and it is seen that the experimental emission spectrum of cyanoanthracene is also well described. The method still needs further refinement, but results to date, including those presented in this work, document clearly that our model is one which is able to treat the many complex effects that the environment have on electronic absorption and emission spectra.



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Category:Chemistry, Physical



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