Related papers: ExoMol molecular line lists XIX: high accuracy com…
Sulphur trioxide (SO$_3$) is a trace species in the atmospheres of the Earth and Venus, as well as well as being an industrial product and an environmental pollutant. A variational line list for $^{32}$S$^{16}$O$_{3}$, named UYT2, is…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
Water and the hydroxyl radical are major constituents of the envelope of O-rich late-type stars. Transitions involving energy levels that are highly excited have been observed in both H$_2$O and OH. These and more recently discovered…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
We have investigated the water abundance in shock-heated molecular gas, making use of $Herschel$ measurements of far-infrared CO and H$_2$O line emissions in combination with $Spitzer$ measurements of mid-IR H$_2$ rotational emissions. We…
Excitons and plasmons are the two most fundamental types of collective electronic excitations occurring in solids. Traditionally, they have been studied separately using bulk techniques that probe their average energetic structure over…
The HDO/H2O abundance ratio is thought to be a key diagnostic on the evolution of water during the star- and planet-formation process and thus on its origin on Earth. We here present millimeter-wavelength high angular resolution…
We report the detection of the H_2O molecule in absorption at a redshift z = 0.68466 in front of the gravitationally lensed quasar B0218+357. We detect the fundamental transition of ortho-water at 556.93 GHz (redshifted to 330.59 GHz). The…
A new approach using a hyperbolic-equation system (HES) is proposed to solve for the electron fluids in quasi-neutral plasmas. The HES approach avoids treatments of cross-diffusion terms which cause numerical instabilities in conventional…
The water snowline location in protostellar envelopes provides crucial information about the thermal structure and the mass accretion process as it can inform about the occurrence of recent ($\lesssim$1,000 yr) accretion bursts. In…
We report a multi-epoch, simultaneous 22 GHz H2O and 44 GHz class I CH3OH maser line survey towards 180 intermediate-mass young stellar objects, including 14 Class 0, 19 Class I objects, and 147 Herbig Ae/Be stars. We detected H2O and CH3OH…
The utilization of renewable energy technologies, particularly hydrogen, has seen a boom in interest and has spread throughout the world. Ethanol steam reformation is one of the primary methods capable of producing hydrogen efficiently and…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potential probe of nitrogen abundance. Spectroscopic NH monitoring…
We present VLBI observations of the H$_2$O maser emission towards a selection of massive young stellar objects (YSOs). In one of these sources, IRAS20126+4104, the measured proper motions confirm that the water masers spots are tracing the…