We explore the question of whether or not Ehrenfest mixed quantum-classical dynamics can be extended to capture quantized nuclear effects alongside electronic absorption spectra, such as infrared and Raman transitions, while all nuclear motions are treated classically. We show that dipole allowed vibrational and electronic absorption spectra can be obtained together within a single Ehrenfest simulation. Even though the nuclear motion is purely classical, quantized vibrational effects can be captured in the <i>ab initio </i>Ehrenfest dynamics. A simple derivation of the time evolving dipole in the presence of external fields and classical nuclear motion show the origin of these features, demonstrating that Ehrenfest mixed quantum-classical dynamics can obtain infrared, Raman, and electronic absorption spectra in a single simulation.

Can quantized vibrational effects be obtained from Ehrenfest mixed quantum-classical dynamics?

253rd National Meeting (2017)

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