Adsorption of molecular hydrogen on coronene with a new potential energy surface

The Potential Energy Surface of Hydrogen Sulfide

We report here a refinement of the potential energy surface for the electronic ground state of the H2S molecule in a least-squares fit to experimental spectroscopic data. The calculations are carried out by combining an exact kinetic energy (EKE) approach to the calculation of the rotation–vibration energies of a triatomic molecule with the MORBID approach, which employs an approximate kinetic ...

Surface Adsorption of Polyethylene Glycol and Polyvinyl Alcohol with Variable Molecular Weights on Zinc Oxide Nanoparticles

Adsorption of Hydrogen on a Nickel (100) Surface

The adsorption of hydrogen on a clean Ni(100) single crystal surface was studied in UHV between 120 K and 500 K means of LEED, thermal desorption spectroscopy and work function measurements. H2 chemisorption occurs in two atomic states ßi and ßz with maximum desorption rates (at saturation) at 318 K and 348 K. The activation energy for desorption was determined to be 20 ( ± 2) kcal/mole for the...

A New Modification of Morse Potential Energy Function

Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...

Quantum Theoretical studies of Nanostructures onto Hydrogen Adsorption on V-surface

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...