Related papers: The Icosahedral (H$_2)_{13}$ Supermolecule

We report the presence of a systematic excess in the molecular hydrogen fraction ($f_{\mathrm{H2}} = 2 \, n_{\mathrm{H2}}/n_{\mathrm{H}}$) in studies that use a reduced chemistry network to calculate $f_{\mathrm{H2}}$ of gas with a non-zero…

We have investigated the time scale for formation of molecular clouds by examining the conversion of HI to H2 using a time-dependent model. H2 formation on dust grains and cosmic ray and photo destruction are included in one-dimensional…

We report JWST MIRI/MRS observations of the H2 S(1) 17.04 micron transition in two regions in the boundary of the Taurus Molecular Cloud. The two regions, denoted Edge (near the relatively sharp boundary of the 13CO J=1-0 emission) and Peak…

Molecular hydrogen is a fascinating candidate for quantum fluid showing bosonic and fermionic superfluidity. We have studied diffusion dynamics of thin films of H$_2$, HD and D$_2$ adsorbed on a glass substrate by measurements of…

The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…

Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that…

The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…

A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…

Nitrogen is the fifth most abundant element in the Universe, yet the gas-phase chemistry of N-bearing species remains poorly understood. Nitrogen hydrides are key molecules of nitrogen chemistry. Their abundance ratios place strong…

Tight-binding molecular dynamic simulations have revealed that Si$_{12}$ is an icosahedron with all atoms on the surface of an approximately 5 \AA~ diameter sphere. This is the most spherical cage structure for silicon clusters in the 2-13…

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…

The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…

We examine the triggering process of molecular cloud formation around diffuse HII regions. We calculate the time evolution of the shell as well as of the HII region in a two-phase neutral medium, solving the UV and FUV radiative transfer,…

Aiming to learn about the chemistry of the dense PDR around the ultracompact (UC) HII region in Mon R2, we have observed a series of mm-wavelength transitions of C3H2 and C2H. In addition, we have traced the distribution of other molecules,…

A recent claim that molecule H-antiH is unstable cannot be a proof as it is based on a wrong conjecture. This is illustrated with 4 examples, including observed natural hydrogen-antihydrogen oscillations never detected previously.

Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…

The mixing behavior of hydrogen with heavier elements plays a key role in modeling the interiors of giant planets such as Jupiter and Saturn. Using density functional theory combined with molecular dynamics, we investigate hydrogen-neon…

We present data that show a cycling transition can be used to detect and image metastable He$_2$ triplet molecules in superfluid helium. We demonstrate that limitations on the cycling efficiency due to the vibrational structure of the…

We present JWST/MIRI spectra from the Medium-Resolution Spectrometer of IZw18, a nearby dwarf galaxy with a metallicity of $\sim 3$% Solar. Here, we investigate warm molecular hydrogen, H2, observed in spectra extracted in $\sim 120$ pc…

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…