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A model of localized electron wave packets (EWPs), floating and breathingGaussians with non-orthogonal valence-bond spin-coupling, is applied to computethe high-harmonic generation (HHG) spectrum from a LiH molecule induced by anintense laser pulse. The characteristic features of the spectrum, a plateau upto 50 harmonic-order and a cut-off, agreed well with those from the previoustime-dependent complete active-space self-consistent-field calculation [T. Satoand K. L. Ishikawa, Phys. Rev. A \textbf{91}, 023417 (2015)]. In contrast withthe conventional molecular orbital picture in which the Li 2s and H 1s atomicorbitals are strongly mixed, the present calculation indicates that anincoherent sum of responses of single electrons reproduces the HHG spectrum, inwhich the contribution from H 1s electron dominates the plateau and cut-off,whereas the Li 2s electron contributes to the lower frequency response. Theresults are comprehensive in terms of the shapes of single-electron potentialenergy curves constructed from the localized EWP model.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

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