  Photoemission orbital tomography (POT) from photoelectron momentum maps
(PMMs) has enabled detailed analysis of the shape and energy of molecular
orbitals in the adsorbed state. This study proposes a new POT method based on
the PhaseLift. Molecular orbitals, including three-dimensional phases, can be
identified from a single PMM by actively providing atomic positions and basis.
Moreover, our method is robust to noise and can perfectly discriminate
adsorption-induced molecular deformations with an accuracy of 0.05 [angstrom].
Our new method enables simultaneous analysis of the three-dimensional shapes of
molecules and molecular orbitals and thus paves the way for advanced
quantum-mechanical interpretation of adsorption-induced electronic state
changes and photo-excited inter-molecular interactions.
