Energetics and Vibrational States for Hydrogen on Pt(111)

Energetics and vibrational states for hydrogen on Pt(111).

We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional adiabatic potential energy surface obtained from first-principles calculations. For coverages less than three quarters of a monolayer, the observed experimen...

Vibrational states for hydrogen in palladium.

Vibrational potentials for hydrogen isotopes in PdH and Pd4H are determined from first-principles total-energy calculations. The strong anharmonicity of the potential for H around octahedral sites must be taken into account beyond perturbation theory. For PdH good quantitative agreement of our calculated vibration energies with inelastic-neutron-scattering (INS) results is achieved, allowing a ...

Hydrogen bond lifetimes and energetics for solute/solvent complexes studied with 2D-IR vibrational echo spectroscopy.

Weak pi hydrogen-bonded solute/solvent complexes are studied with ultrafast two-dimensional infrared (2D-IR) vibrational echo chemical exchange spectroscopy, temperature-dependent IR absorption spectroscopy, and density functional theory calculations. Eight solute/solvent complexes composed of a number of phenol derivatives and various benzene derivatives are investigated. The complexes are for...

Structures, energetics and vibrational frequency shifts of hydrated pyrimidine.

More than 70 unique micro-hydrated structures of pyrimidine, ranging in size from 1 to 7 water molecules, have been characterized with the B3LYP density functional and the 6-311++G(2df,2pd) triple-ζ split-valence basis set. Explicitly correlated MP2-F12 single-point computations were performed on each structure with a correlation consistent triple-ζ basis set to estimate the relative and dissoc...

Vibrational dynamics of hydrogen bonds