Related papers: Energetics and Vibrational States for Hydrogen on …
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
We have calculated the dispersion curves of H vibrational modes on Pt(111), using first-principles, total energy calculations based on a mixed-basis set and norm-conserving pseudopotentials. Linear response theory and the harmonic…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is…
Low lying states of $^{198}$Hg have been investigated via $^{197}$Au($^{7}$Li, $ \alpha $2n$ \gamma $)$ ^{198} $Hg reaction at E$ _{\text{beam}} $ = 33 MeV and 38 MeV and the members of $ \gamma $-vibrational band have been identified.…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
We determine the ground-state structure of a double vacancy in a hydrogen monolayer on the Pd(111) surface. We represent the double vacancy as a triple vacancy containing one additional hydrogen atom. The potential-energy surface for a…
Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long range order.…
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H$_3^+$ is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
A new synchrotron study for CH$_2$F$_2$ from has been combined with earlier data. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed.…