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

摘要

We demonstrate that a simple model of localized electron wave packets,floating and breathing Gaussians with non-orthogonal valence-bondspin-coupling, is useful for constructing potential energy surfaces forelectron dynamics. Computed high-harmonic generation spectra from a LiHmolecule induced by an intense laser pulse presents a non-conventional picturethat discriminates contributions from Li 2s and H 1s electrons.