相关论文: Infrared spectroscopy of small-molecule endofuller…
We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C60. Narrow infrared absorption lines at the temperature of 6K correspond to vibrational excitations in combination with…
Infrared absorption spectroscopy study of endohedral water molecule in a solid mixture of H$_2$O@C$_{60}$ and C$_{60}$ was carried out at liquid helium temperature. From the evolution of the spectra during the ortho-para conversion process,…
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals…
The calculation of the hindered roton-phonon energy levels of a hydrogen molecule in a confining potential with different symmetries is systematized for the case when the rotational angular momentum $J$ is a good quantum number. One goal of…
The present high-resolution inelastic neutron scattering experiment on ice XVII, containing molecular hydrogen with different ortho/para ratio, allows to assign the H$_2$ motion spectral bands to rotational and center-of-mass translational…
We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…
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…
Near- and mid-IR absorption spectra of endohedral H2@C60+ have been measured using He-tagging. The samples have been prepared using a 'molecular surgery' synthetic approach and were ionized and spectroscopically characterized in the gas…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
We have performed high-resolution inelastic neutron scattering studies on three samples of hydrogenated tetrahydrofuran-water clathrates, containing either H2 at different para/ortho concentrtion, or HD. By a refined analysis of the data,…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
We consider the possibility that solid molecular hydrogen is present in interstellar space. If so cosmic-rays and energetic photons cause ionisation in the solid leading to the formation of H6+. This ion is not produced by gas-phase…
We report temperature-dependent photoelectron spectra for a monolayer of C_60 adsorbed on HOPG, as well as C 1s x-ray absorption. This extends a previous report which showed the close similarity between the spectrum of the HOMO for the…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
The infrared bar-spectrum of a single ammonia molecule encapsulated in nano-cage C$_{60}$ fullerene molecule is modelled using the site inclusion model successfully applied to analyze spectra of CO$_2$ isotopologues isolated in rare gas…
Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of H$_2$ as observed at high redshift and those measured in the laboratory can be interpreted in terms of…
In this work, we consider the hydrogen atom confined inside a penetrable spherical potential. The confining potential is described by an inverted-Gaussian function of depth $\omega_0$, width $\sigma$ and centered at $r_c$. In particular,…
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode-mode coupling. Our analysis employs two-dimensional…
The high spectral resolution R about 45,000 provided by IGRINS (Immersion Grating INfrared Spectrometer) at MacDonald Observatory and R 100,000 achieved by CRIRES (CRyogenic high-resolution InfraRed Echelle Spectrograph) at VLT (Very Large…