We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

We develop a microscopic model for the interaction of small rare-gas clusters with soft x-ray radiation from a free electron laser. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high atomic charge states can arise due to charge imbalances inside the cluster. These findings are explained by an increased absorption via inverse bremsstrahlung due to high ...

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...

one of the most dazzling events in the atmosphere is lightning. during updrafts in the life cycle of cumulus clouds, collision of graupels and ice crystals in the presence of liquid water results in vertical separation of electrical charges and lightning. there are four types of lightening depending on the location of discharge. the first type is cloud-to-ground lightning or fork lightning that...

To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the...

To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the...

The recent determination of the charged πNN coupling constant, gπ± , by the Uppsala Neutron Research Group implies that there may be considerable charge-splitting of the pion coupling constant. We investigate the consequences of this for the charge-independence breaking (CIB) of the 1S0 scattering length, ∆aCIB. We find that ∆aCIB depends sensitively on the difference between gπ± and the neutra...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

BACKGROUND AND OBJECTIVES: The significance of road mobility in any nation cannot be far-fetched or beyond economic purpose, spatial interaction and social integration. It contributes enormously to the livelihood of human existence most especially by facilitating regional complementarity of trade, intervening opportunities, and spatial transferability. The objective of this stu...