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

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.

5 pages, 4 figures

References in corpus (2)

• Time-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields
• A Corpuscular Picture of Electrons in Chemical Bond

Cited by in corpus (3)

• 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
• 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
• Potential energy surfaces for electron dynamics from a model of localized Gaussian wave packets with valence-bond spin-coupling: high-harmonic generation spectra from H and He atoms