High-resolution electron-momentum spectroscopy of the valence orbitals of the benzene molecule

Vibrational effects on electron momentum distributions of outer valence orbitals of benzene*

“…Huang et al [40] recently conducted a high-resolution EMS study on benzene to examine the influence of the DW effect on EMDs by performing the experiments at two incident energies of 600 eV and 1200 eV. Part of the discrepancies can be ascribed to the DW effect, while significant disagreement still remains for most of the valence orbitals, especially in the low momentum region.…”

“…In the present work, theoretical electron momentum profiles (TMPs) for the valence orbitals of benzene are calculated by B3LYP method with aug-cc-pVTZ basis set both at equilibrium geometry (D 6h symmetry) and considering the vibrational effects. In order to simplify the discussion, only the experimental electron momentum profiles (XMPs) at higher incident energy of 1200 eV [40] will be invoked for comparison. In Ref.…”

“…In Ref. [40], a global normalization factor was determined by fitting the summed experimental distributions of all the valence orbitals to the corresponding PWIA calculations at B3LYP/aug-cc-pVTZ level. The same normalization factor will be used in the present work when comparing with the experiment.…”

“…In spite of the poor data statistics, these works did show large discrepancies between experiments and PWIA calculations in the low momentum region for some molecular orbitals (MOs). In order to investigate the reason for the discrepancies, Huang et al [40] conducted a high-resolution EMS study on benzene recently. They examined the influence of the DW effect by performing the experiments at two impact energies of 600 eV and 1200 eV.…”

Calculation of One-Electron Wave Functions and Energy Levels of N-Butane Molecule on the Basis of Slater Atomic Orbitals

“…Regarding the molecular orbital method, the state of an electron in a multi-electronic system is described by a one-electron wave function, called the molecular orbital. Since most of the properties of a multi-electron system are related to valence electrons motion, molecular orbitals are commonly searched in the form of linear combinations of valence atomic orbitals of atoms in the system (Downton and Wang, 2006;Shi et al, 2014;Tang et al, 2016;Huang et al, 2018). Exponential type Gauss or Slater functions are used as atomic orbitals.…”