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High-harmonic generation (HHG) spectrum from a LiH molecule induced by anintense laser pulse is computed and analyzed with potential energy surfaces forelectron motion (ePES) constructed from a model of localized electron wavepackets (EWP) with valence-bond spin-coupling. The molecule has two valenceePES with binding energies of 0.39 hartree and 1.1 hartree. The HHG spectrumfrom an electron dynamics on the weaker bound valence ePES, virtually assignedto Li 2s, exhibits a dominant peak at the first harmonic without plateau andcut-off. This compares with the free electron spectrum under oscillating laserfield and is comprehensive with the shape and depth of the ePES. The othervalence ePES, assingned to H 1s, is deeper bound such that the overall profileof the wave function is well approximated by a Gaussian of the width comparableto the Li-H bond length. However, a small fraction, less than $10^{-3}$, of theprobability density amplitude tunnels out from the bound potential with highwave number, and spreads over tens of nm's with parts recombining to themolecule due to the laser field oscillation. This minor portion of theelectronic wave function is the major origin of the HHG extending up to 50harmonic orders. Nonlinear dynamics within the potential well induced by thelaser field oscillation also contributes to the HHG up to 30 harmonic orders.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Single-electron quantum dynamics in high-harmonic generation spectrum  from LiH molecule: analysis of potential energy surfaces for electrons  constructed from a model of localized Gaussian wave packets with valence-bond  spin-coupling