The characterization of conjugated molecules' excited states has becomean important issue due to their optical activity and their importancein energy transfer processes. We have studied a family of two- and three- ring linear poly(phenylene ethynylene) dendrimers that mimic the storage and energy transport that occurs in photosynthetic systems. We performed IR spectroscopy calculations using linear response theory. This response comes from a series of adiabatic moleculardynamics (MD) simulations, employing a quantum mechanical potentialusing the Collective Electronic Oscillator (CEO) package,where the dipole moment observable is computed for the ground state aswell as the first two excited sates. This package allows the dipole momentcalculation and the MD simulation over the actual potential energy surfaces ofthe excited states. Our results show the presence of a peak due to the triple bond stretching in the first excited state, but not in the other states.

Characterization of excited states via FFT time-correlation functions: IR spectrum for conjugated molecules

245th National Meeting (2013)

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