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The dramatic increase in sensitivity, spectral coverage and resolution of radio astronomical facilities in recent years has opened new possibilities for observation of chemical differentiation and isotopic fractionation in protostellar…
An analysis of the measured rovibrational transitions is carried out for the 12C32S2 isotopologue of carbon disulfide. Data from 21 sources is extracted and validated using a consistent set of standard linear molecule quantum numbers. A…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
We have calculated the electron impact partial and total ionization cross sections of important gaseous targets, such as Trifluoromethane (CHF$_3$), 1,1,1,2-Tetrafluoroethane $(\mathrm{C_2H_2F_4})$ or R134a, 1,1,1-Trifluoroethane…
Nitric acid is a possible biomarker in the atmospheres of exoplanets. An accurate line list of rotational and rotational-vibrational transitions is computed for nitric acid (HNO$_3$). This line list covers wavelengths longer than 1.42…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…
Among the numerous molecular systems found in the interstellar medium (ISM), vinyl cyanide is the first identified olephinic nitrile. While it has been observed in various sources, its detection in Sgr B2 is notable as the 2$_{11}$-2$_{12}$…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
We report calculations of energy levels, radiative rates, collision strengths, and effective collision strengths for transitions among the lowest 25 levels of the n <= 5 configurations of He~II. The general-purpose relativistic atomic…
We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite…
Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high-resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A \textsc{marvel} (measured active…
Auroral lines enable accurate measurements of chemical abundances in ionized gaseous nebulae thanks to their sensitivity to electron temperature. However, metal-enriched systems remain a challenge, as even deep observations cannot retrieve…
Energies of (3s2 3p6 3d9 4l4l'), (3s2 3p5 3d10 4l4l'), and (3s 3p6 3d10 4l4l') states for Cu-like ions with Z = 30 -100 are evaluated to second order in relativistic many-body perturbation theory (RMBPT) starting from a Ni-like Dirac-Fock…
A fast optical spectroscopic method for determination rotational ($T_{rot}$) and vibrational ($T_{vib}$) temperatures in two-temperature Boltzmann distribution of the excited state by using machine learning approach is presented. The method…
Energy levels and transition rates for electric-dipole, electric-quadrupole, electric-octupole, magnetic-dipole, and magnetic-quadrupole transitions among the levels arising from the $n\ \leq$ 5 configurations in B-like Kr XXXII are…
A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature,…
Large-scale relativistic configuration-interaction method combined with many-body perturbation theory is consistently applied to calculations of the energy levels of the ground and inner-L-shell excited states of berylliumlike ions in the…
We present Submillimeter Array observations of the massive star-forming region IRAS 20126+4104 in the millimeter continuum and in several molecular line transitions. With the SMA data, we have detected nine molecular transitions, including…
{\bf R}-matrix calculations combined with the adiabatic nuclei approximation are used to compute electron-impact rotiational excitation rates for three closed-shell diatomic cations, HeH$^+$, CH$^+$, ArH$^+$. Comparisons with previous…