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Irradiation of a molecular system by an intense laser field can triggerdynamics of both electronic and nuclear subsystems. The lighter electronsusually move on much faster, attosecond time scale but the slow nuclearrearrangement damps ultrafast electronic oscillations, leading to thedecoherence of the electronic dynamics within a few femtoseconds. We show thata simple, single-trajectory semiclassical scheme can evaluate the electroniccoherence time in polyatomic molecules accurately by demonstrating an excellentagreement with full-dimensional quantum calculations. In contrast to numericalquantum methods, the semiclassical one reveals the physical mechanism ofdecoherence beyond the general blame on nuclear motion. In the propiolic acid,the rate of decoherence and the large deviation from the static frequency ofelectronic oscillations are quantitatively described with just twosemiclassical parameters---the phase space distance and signed area between thetrajectories moving on two electronic surfaces. Because it evaluates theelectronic structure on the fly, the semiclassical technique avoids the "curseof dimensionality" and should be useful for preselecting molecules forexperimental studies.

On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence