On the Analysis of High Harmonic Generation Spectra of Atoms and Molecules Using Molecular Electrostatic Potential.

One of the factors that limits the application of the single active electron (SAE) formalism to simulate the high harmonic generation (HHG) spectra of atoms and molecules using the time-dependent Schrödinger equation (TDSE) is the unknown model effective one-dimensional potential energy (V(x)) curve for the SAE. In the present contribution, we show that V(x) can be constructed from the one-dimensional molecular electrostatic potential (MEP) of the respective cation to access theoretical HHG spectra not only for simple atoms but also for multielectron complex molecules.