Revealing Multi-Electron Effects In Tomographic Imaging Of Polar Molecules

This thesis firstly proposes a theoretical method of three-dimensional（3D）orbital tomography,which is applied to nonpolar molecule,N₂and polar molecule,CO by nu-merical simulation.Through this method,the multi-electron effects of CO are revealed.Many previous studies have only obtained two-dimensional（2D）projected orbitals,which lead to a significant bias in the electron probability distribution.3D molecular orbital to-mography has been instrumental in removing this bias,and allowing us to obtain clearer orbitals.Firstly,we derive an expression of 3D molecular orbital tomography,and reconstruct the 3D and 2D slice orbitals of N₂molecule based on the 2D projected orbitals of it,which is reconstructed based on the high-order harmonics calculated by Lewenstein Model.And we theoretically calculate the transition dipole moment to verify the precision of the 3D molecular orbital tomography that we propose when it is applied to N₂molecule.Secondly,we employ our 3D molecular tomography to reconstruct the 3D and 2D slice orbitals of CO molecule based on the 2D projected orbitals of it,which is recon-structed based on the high-order harmonics calculated by Lewenstein Model.And we theoretically calculate the transition dipole moment to verify the precision of the 3D molecular orbital tomography that we propose when it is applied to CO molecule.And we calculate the high-order harmonics based on the time-dependent density functional theory to reconstruct the 2D projected orbitals of CO molecule.After obtaining the 2D projected orbitals,we reconstruct the 2D slice orbitals of CO molecule based on our 3D molecular tomography,which reveal the multi-electron effects of CO molecule.This work under-lines the basis for future studies of multi-electron effects of complex molecules.