A method for generating angular forces around sigma-bonded transition metal ions is generalized to treat pi-bonded configurations. The theoretical approach is based on an analysis of ligand-field and small-cluster Hamiltonians based on the moments of the electron state distribution. The functional forms that are obtained involve a modification of the usual expression of the binding energy as a ...

The heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) have been studied by high-level ab initio calculations. The RCCSD(T) method has been employed, combined with large flexible valence basis sets. All-electron basis sets are used for potassium and sulfur, with effective core potentials being used for the other metals, describing the core electrons. Potential-energy curves are calculate...

An energy analyzer with the capability of making fast time-resolved measurements of the instantaneous electron current in a radiofrequency plasma has been designed and constructed. This current is then reconstructed into the instantaneous I-V characteristic at opposite phases of the RF cycle. Results are shown for the helicon wave discharge under various conditions. From the first derivative of...

Photoemission spectroscopy is commonly applied to study the band structure of solids by measuring the kinetic energy versus angular distribution of the photoemitted electrons. Here, we apply this experimental technique to characterize discrete orbitals of large pi-conjugated molecules. By measuring the photoemission intensity from a constant initial-state energy over a hemispherical region, we ...

The complex transmission amplitude of a quantum dot (QD) with Kondo correlation was measured near the unitary limit. The transmission phase was observed to evolve almost linearly over a range of about 1.5 pi when the Fermi energy was scanned through a spin degenerate energy level of the QD. Surprisingly, the phase in the Coulomb Blockade regime, with one more electron entering the dot, was stro...

The neutral and anionic formic acid dimers have been studied at the second-order Moller-Plesset and coupled-cluster level of theory with single, double, and perturbative triple excitations with augmented, correlation-consistent basis sets of double- and triple-zeta quality. Scans of the potential-energy surface for the anion were performed at the density-functional level of theory with a hybrid...

This paper employs a molecular dynamics approach to uncover the time profile of exciton formation, which can be divided into two stages: localization of electron-hole pairs and relaxation process (nuclear and electronic). Under photoexcitation, an electron-hole pair is formed by an electronic transition, and the pair in turn becomes localized through the electron-lattice interaction, which trig...

Recently a two-step process has been proposed for the double-pionic fusion to deuterium $pn (I=0) \to d\pi^+\pi^-$. Its calculation is solely based on total cross section data two sequential single-pion production steps (I=0)\to pp\pi^-$ followed by $pp d\pi^+$. Though this was aimed explain dibaryon resonance $d^*(2380)$ peak in fusion, we demonstrate that not case. It rather fits possible bro...

OBJECTIVE To investigate changes in the foot muscle energy reserves in diabetic non-neuropathic and neuropathic patients. RESEARCH DESIGN AND METHODS We measured the phosphocreatinine (PCr)/inorganic phosphate (Pi) ratio, total (31)P concentration, and the lipid/water ratio in the muscles in the metatarsal head region using MRI spectroscopy in healthy control subjects and non-neuropathic and ne...

We present the first approach to the excess electron solvation in a novel medium, room-temperature ionic liquid, using ab initio molecular dynamics simulation techniques in this work. Results indicate that an excess electron can be solvated in the [dmim](+)Cl(-) IL as long-lived delocalized states and two short-lifetime localized states, one a single-cation-residence parasitical type and the ot...