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arXiv · 1703.06400

Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling

Koji Ando
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Abstract

A model of localized electron wave packets (WPs) with variable position and width (floating and breathing) that are spin-coupled as per the valence-bond theory is presented. It produces accurate potential energy curves of LiH in the ground singlet and triplet states. Quantization in a mean-field approximation of the motion of a WP that corresponds to the Li 2s electron generates semi-quantitative potential energy curves of low energy excited states. Real-time semiquantal dynamics of the WP induced by an intense laser pulse gives high-harmonic generation spectra that capture qualitative features of a higher-level wave function calculation.

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Koji Ando. 2017-03-19. Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling. https://doi.org/10.1016/j.comptc.2017.02.028

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