Reconstruction of molecular orbital densities from photoemission data.

Supporting Online Material for Reconstruction of Molecular Orbital Densities from Photoemission Data

Exploring three-dimensional orbital imaging with energy-dependent photoemission tomography

Recently, it has been shown that experimental data from angle-resolved photoemission spectroscopy on oriented molecular films can be utilized to retrieve real-space images of molecular orbitals in two dimensions. Here, we extend this orbital tomography technique by performing photoemission initial state scans as a function of photon energy on the example of the brickwall monolayer of 3,4,9,10-p...

Orbital density reconstruction for molecules.

The experimental imaging of electronic orbitals has allowed one to gain a fascinating picture of quantum effects. We here show that the energetically high-lying orbitals that are accessible to experimental visualization in general differ, depending on which approach is used to calculate the orbitals. Therefore, orbital imaging faces the fundamental question of which orbitals are the ones that a...

Electronic structure of biphenyl on Si(100)

We report the study of both occupied and unoccupied electronic states of biphenyl adsorbed on Si 100 by using synchrotron radiation ultraviolet photoemission spectroscopy, x-ray photoemission spectroscopy, and near-edge x-ray absorption fine structure spectroscopy. The results are compared with calculations of the occupied densities of states. Evidence is given of two main effects: i a down shi...

Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...