Related papers: ExoMol molecular line lists XIX: high accuracy com…
AIM: In this study we examine rotational emission lines of two isotopologues of water: H$_2$$^{17}$O and H$_2$$^{18}$O. By determining the abundances of these molecules, we aim to use the derived isotopologue --- and hence oxygen isotope…
It remains to be ascertained whether sub-Neptune exoplanets primarily possess hydrogen-rich atmospheres or whether a population of H$_2$O-rich "water worlds" lurks in their midst. Addressing this question requires improved modeling of…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
We present 50-210 um spectral scans of 30 Class 0/I protostellar sources, obtained with Herschel-PACS, and 0.5-1000 um SEDs, as part of the Dust, Ice, and Gas in Time (DIGIT) Key Program. Some sources exhibit up to 75 H2O lines ranging in…
(Abridged) We present a survey of the water emission in a sample of more than 20 outflows from low mass young stellar objects with the goal of characterizing the physical and chemical conditions of the emitting gas. We have used the HIFI…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…
In the framework of the Herschel-WISH key program, several ortho-H2O and para-H2O emission lines, in the frequency range from 500 to 1700 GHz, were observed with the HIFI instrument in two bow-shock regions (B2 and R) of the L1157 cloud.…
One of the most outstanding issues in exoplanet characterization is understanding the prevalence of obscuring clouds and hazes in their atmospheres. The ability to predict the presence of clouds/hazes a priori is an important goal when…
Potential energy curves for excited leptonic states of the helium-antihydrogen system are calculated within Ritz' variational approach. An explicitly correlated ansatz for the leptonic wave function is employed describing accurately the…
The recently puplished Barber-Tennyson (BT2) synthetic H$_2$O water line list is the most complete and accurate line list in existence. It is finding application in a wide range of astrophysical environments. UKIRT spectra of comet Tempel…
We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and…
A semi-empirical IR/Vis line list, SOLIS, for the sulphur monoxide molecule $^{32}$S$^{16}$O is presented. SOLIS includes accurate empirical rovibrational energy levels, uncertainties, lifetimes, quantum number assignments, and transition…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from \textit{ab initio} electronic structure calculations is refined…
We report the results of spectroscopic mapping observations carried out toward a ~1 min x 1 min region within the northern lobe of the outflow from NGC 2071 using the Infrared Spectrograph (IRS) of the Spitzer Space Telescope. These…
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…
We expand the renewable technology model palette and present a validated high resolution hydro power time series model for energy systems analysis. Among the popular renewables, hydroelectricity shows unique storage-like flexibility, which…