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The carbon dimer, the $^{12}$C$_2$ molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for $^{12}$C$_2$, based on rovibronic transitions measured for and among its singlet,…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
We report calculations of energy levels, radiative rates, oscillator strengths and line strengths for transitions among the lowest 345 levels of Ti X. These include 146 levels of the $n \le$ 3 configurations and 86 of 3s$^2 4\ell$, 3s$^2…
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3{\Sigma}-)-Ar van der Waals system. First, we…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Energy levels, radiative rates and lifetimes are calculated among the lowest 98 levels of the n <= 4 configurations of Be-like Al X. The GRASP (General-purpose Relativistic Atomic Structure Package) is adopted and data are provided for all…
Energies of ns[1/2] (n= 6-9), np[j] (n = 6-8), nd[j] (n= 6-7), and 5f[j] states in neutral Au and Au-like ions with nuclear charges Z = 80 - 83 are calculated using relativistic many-body perturbation theory. Reduced matrix elements,…
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting…
We report calculations of energy levels, radiative rates, and electron impact excitation rates for transitions in Li-like ions with 12 <= Z <= 20. The GRASP (general-purpose relativistic atomic structure package) is adopted for calculating…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
Ethanolamine (NH$_2$CH$_2$CH$_2$OH, EA) has been identified in the gas phase of the ISM within molecular clouds. Although EA has not been directly observed in the molecular ice phase, a solid state formation mechanism has been proposed.…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its ground electronic state, covering the wavenumber…
The high resolution rovibronic line list of MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction plus Davidson correction (MRCI+Q) and…
Rate coefficient for state-to-state rotational transitions in H+ collision with CS has been obtained using accurate quantum dynamical close-coupling calculations to interpret microwave astronomical observations. Accurate three dimensional…
An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial {\it ab initio} electronic structure calculations and then tuned…
We perform fully quantum mechanical calculations in the binary approximation of the emission and absorption profiles of the sodium $3s$-$3p$ and potassium $4s$-$4p$ resonance lines under the influence of a helium perturbing gas. We use…
SiH has long been observed in the spectrum of our Sun and other cool stars. Computed line lists for the main isotopologues of silicon monohydride, $^{28}$SiH, $^{29}$SiH, $^{30}$SiH and $^{28}$SiD are presented. These line lists consider…
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…