The high-resolution infrared emission spectrum of BeF2 vapor at 1000 degrees C was rotationally analyzed with the assistance of large-scale ab initio calculations using the coupled-cluster method including single and double excitations and perturbative inclusion of triple excitations, in conjunction with correlation-consistent basis sets up to quintuple-zeta quality. The nu3 fundamental band, t...

Vibrational modes ascribed to the stretching of X-H bonds from donor monomers (HXdonor) in complexes presenting hydrogen bonds (HF···HF, HCl···HCl, HCN···HCN, HNC···HNC, HCN···HF, HF···HCl and H2O···HF) exhibit large (4 to 7 times) infrared intensity increments during complexation according to CCSD/cc-pVQZ-mod calculations. These intensity increases are explained by the charge-charge flux-dipol...

The hydration of the alkali metal ions in aqueous solution has been studied by large angle X-ray scattering (LAXS) and double difference infrared spectroscopy (DDIR). The structures of the dimethyl sulfoxide solvated alkali metal ions in solution have been determined to support the studies in aqueous solution. The results of the LAXS and DDIR measurements show that the sodium, potassium, rubidi...

   In the present work, Gadolinium Doped ceria (GDC) based solid electrolyte was successfully synthesized through wet chemical method to operate at intermediate temperature (500–700°C) for SOFCs. DSC study revealed the formation of GDC phase at 900°C during calcination. The crystal structure of GDC was identified as cubic fluorite phase and the crystallite size was found to be around 23 nm....

It is probably fair to say that many organic chemists view the concept of tunneling, even of hydrogen atoms, with some skepticism.' Heavy-atom tunneling is thus considered to be of negligible significance to chemical reactions.' The purpose of this communication is to point out that the bond shift reaction of [4n]annulenes could proceed by a mechanism that is primarily heavy-atom tunneling and ...

Acidity of solids is decisive for their interaction with guest molecules. One of the most used methods for measuring the acidity of surface hydroxyl groups is the hydrogen bond method based on the spectral shift of the OH stretching modes induced by the adsorption of weak bases. However, many materials of practical interest (e.g. metal organic frameworks, zeolites, etc.) are porous and the OH g...

abstract background: restless leg syndrome prevalence is high among the patients undergoing hemodialysis. due to several side effects of medicational treatments, the patients prefer non-medicational methods. therefore, the present study aimed to investigate the effects of two methods of reflexology and stretching exercises on the severity of restless leg syndrome among patients undergoing hemod...

We develop a robust coarse-grained model for single and double stranded DNA by representing each nucleotide by three interaction sites (TIS) located at the centers of mass of sugar, phosphate, and base. The resulting TIS model includes base-stacking, hydrogen bond, and electrostatic interactions as well as bond-stretching and bond angle potentials that account for the polymeric nature of DNA. T...

We report photoelectron spectra of cis-HONO(-) formed from an association reaction of OH(-) and NO in a pulsed, plasma-entrainment ion source. The experimental data are assigned to the cis-HONO(-) isomer, which is predicted to be the global minimum on the anion potential energy surface. We do not find evidence for a significant contribution from trans-HONO(-). Electron photodetachment of cis-HO...