Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum.
作者： Koji Ando
DOI: 10.1063/1.5012575
关键词: Spin (physics) 、 Wave packet 、 Atomic physics 、 Potential energy 、 Valence bond theory 、 Molecular orbital 、 Atomic orbital 、 Physics 、 High harmonic generation 、 Electron
摘要: A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse. The characteristic features spectrum, plateau up 50 harmonic-order cut-off, agreed well those previous time-dependent complete active-space self-consistent-field calculation [T. Sato K. L. Ishikawa, Phys. Rev. \textbf{91}, 023417 (2015)]. In contrast conventional molecular orbital picture in which Li 2s H 1s atomic orbitals are strongly mixed, present indicates that incoherent sum responses single electrons reproduces HHG contribution dominates whereas contributes lower frequency response. results comprehensive terms shapes single-electron potential energy curves constructed EWP model.
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