研究目的
Investigating the dynamics of electron excitation within molecules using a model of localized electron wave packets to accurately produce high-harmonic generation (HHG) spectra from an LiH molecule induced by an intense laser pulse.
研究成果
The research demonstrates that a superposition of independent responses of electrons, particularly the H 1s electron, dominates the characteristic plateau and cut-off of the HHG spectrum, offering a new perspective on electron dynamics in molecules under intense laser fields.
研究不足
The study identifies that while the model reproduces the intensity of high harmonics accurately, it initially fails to replicate the flat region and cut-off of the HHG spectrum, indicating areas for methodological improvement.
1：Experimental Design and Method Selection:
The study employs a model of localized electron wave packets with non-orthogonal valence-bond spin-coupling to simulate the HHG spectrum.
2：Sample Selection and Data Sources:
The LiH molecule is used as the sample, with its electronic dynamics under an intense laser pulse being the focus.
3：List of Experimental Equipment and Materials:
Not explicitly mentioned.
4：Experimental Procedures and Operational Workflow:
The methodology involves constructing potential energy curves for Li 2s and H 1s electrons, optimizing wave packet centers and widths, and performing quantum dynamics calculations on these potential surfaces.
5：Data Analysis Methods:
The HHG spectrum is computed from the Fourier transforms of dipole acceleration obtained from quantum dynamics calculations.
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