The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were determined by aligning the electronic states with the vacuum level by calculating the electrostatic profile within a supercell slab model. The ionization ener...

The specific mass shift in the electron affinity between 35Cl and 37Cl has been determined by tunable laser photodetachment spectroscopy to be −0.51(14) GHz. The isotope shift was observed as a difference in the onset of the photodetachment process for the two isotopes. In addition, the electron affinity of Cl was found to be 29 138.59(22) cm−1, giving a factor of 2 improvement in the accuracy ...

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X̃(1)A1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron ...

Neutral and anionic 13-atom aluminum clusters are studied with high-level, fully ab initio methods: second-order perturbation theory (MP2) and coupled cluster theory with singles, doubles, and perturbative triples (CCSD(T)). Energies and vibrational frequencies are reported for icosahedral and decahedral isomers, and are compared with density functional theory results. At the MP2 level of theor...

A molecular orbital computational study of the statins and a comprehensive review of the literature have found that the lactone forms of statins play a major role in the transport of statins across the cell membrane, and in the metabolism and clearance from the body. The neutral lactone and acid statin species are preferentially transported across the cell membrane and consequentially preferent...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

In this paper general concepts relating to, and recent advances in, the study of negative ions of polyatomic molecules area discussed with emphasis on halocarbons. The topics dealt with in the paper are as follows: basic electron attachment processes, modes of electron capture by molecules, short-lived transient negative ions, dissociative electron attachment to ground-state molecules and to "h...

Ž . Ž . The electronic structure of GaN and AlN 0001 surfaces and modification by cesium Cs adsorption are investigated via Ž . Ž . ultra-violet and X-ray photoemission spectroscopy UPS, XPS and total yield spectroscopy. The electron affinity EA of the clean and ordered 1=1 surfaces is found to be equal to 3.3 and 1.9 eV for GaN and AlN, respectively. Cs adsorption Ž . with the help of oxygen p...