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Article Dans Une Revue Chemical Physics Année : 2022

A TD-CIS study of high-harmonic generation of uracil cation fragments

Résumé

High-harmonic generation (HHG) spectroscopy was investigated from laser ablation plasmas of uracil targets in the experimental work of Hutchinson et al., [Phys. Chem. Chem. Phys. Comparison of high-order harmonic generation in uracil and thymine ablation plumes, 2013, 15, 12308] and of Lopez-Quintas et al., [Appl. Surf. Sci., Characterization of laserinduced plasmas of nucleobases: Uracil and thymine, 2014, 302, 299]. Inspired by these works we computed HHG spectra of uracil cation fragments by means of real-time time-dependent configuration interaction with single excitations (RT-TD-CIS) and continuum-optimal Gaussian basis sets. We calculated the rotationally-averaged HHG spectra of different cation fragments analysing the relation between HHG, geometry of the fragments (linear/nonlinear) and electron dynamics (bound and continuum energy states). Moreover, to simulate the complexity of a sample containing fragments upon ablation, we calculated weighted-rotationally-averaged HHG spectra where the contribution of each fragment is included through weights assigned ac
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Dates et versions

hal-04023356 , version 1 (10-03-2023)

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Chiara Morassut, Eleonora Luppi, Emanuele Coccia. A TD-CIS study of high-harmonic generation of uracil cation fragments. Chemical Physics, 2022, 559, pp.111515. ⟨10.1016/j.chemphys.2022.111515⟩. ⟨hal-04023356⟩
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