Related papers: A computed line list for the H2D+ molecular ion
A line list of vibration-rotation transitions for 13C substituted HCN is presented. The line list is constructed using known experimental levels where available, calculated levels and ab initio line intensities originally calculated for the…
The structure of the low-lying rotational levels of the X$^+$ $ ^2 \Sigma_g ^+$ ($v^+=0$) vibronic ground state of para-H$_2^+$ has been determined by combining frequency-comb calibrated continuous-wave high-resolution laser spectroscopy of…
Velocity profiles of ground state lines of H2D+, HC18O+ and N2H+, observed previously with the CSO and IRAM 30m telescopes, are modeled with a Monte Carlo radiative transfer program to study the temperature, density and velocity structure…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
The partially deuterated linear isomer HDCCC of the ubiquitous cyclic carbene ($c$-C$_3$H$_2$) was observed in the starless cores TMC-1C and L1544 at 96.9 GHz, and a confirming line was observed in TMC-1 at 19.38 GHz. To aid the…
Accurate line lists are calculated for aluminium monoxide covering the pure rotation, rotation-vibration and electronic (B -- X blue-green and A -- X infrared bands) spectrum. Line lists are presented for the main isotopologue,…
Comparison is made between a number of independent computer programs for radiative transfer in molecular rotational lines. The test models are spherically symmetric circumstellar envelopes with a given density and temperature profile. The…
Published high-resolution rotation-vibration transitions of \spec{h212c16o}, the principal isotopologue of methanal, are analyzed using the MARVEL (Measured Active Rotation-Vibration Energy Levels) procedure. The literature results are…
In this paper we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transitions rates between hyperfine levels are unknown. Hyperfine structure is seen in the…
We use spectra and maps of the $J=1-0$ and $J=2-1$ DCO$^{+}$, DCN, DNC, $\rm N_2D^+$ lines and $1_{11}-1_{01}$ ortho- and para-NH$_{2}$D lines, obtained with the IRAM-30m telescope, as well as observations of their hydrogenated…
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…
Methyl cyanide is an important trace molecule in star-forming regions. It is one of the more common molecules used to derive kinetic temperatures in such sources. As preparatory work for Herschel, SOFIA, and in particular ALMA we want to…
We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $\alpha$ is used. Previous calculations of…
The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
High-precision variational calculations of the operators for the relativistic corrections in the leading $m\alpha^4$ order are presented. The ro-vibrational states in the range of the total orbital angular momentum $L\!=\!0\!-\!4$ and…
Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference…
The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as…
The visible spectrum of H3+ is studied using high-sensitivity action spectroscopy in a cryogenic radiofrequency multipole trap. Advances are made to measure the weak ro-vibrational transitions from the lowest rotational states of H3+ up to…
Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles…
We use optical-optical double-resonance (OODR) spectroscopy with a continuous wave (CW) pump and a cavity-enhanced frequency comb probe to measure high rotational energy levels of methane in the upper part of the triacontad polyad (P6). A…