Calculation of photoemission intensity from molecular orbitals by multiple scattering

Abstract

Angle-resolved photoemission spectroscopy (ARPES) is widely used to measure surface conditions. The photoelectron momentum maps (PMMs) are obtained by using ARPES. We have extended the multiple scattering method, which includes the scattering of photoelectrons in solids, to calculate PMMs for molecular crystals. The importance of the scattering term of photoelectrons in PMMs calculations is revealed. In this study, we discuss the use of the initial state in treating photoemission from molecular orbitals.