Related papers: A spectroscopic model for the low-lying electronic…
Rovibronic energy levels are determined for four low-lying electronic states (\X, \A, \Sa, and \Sc) of the imidogen free radical ($^{14}$NH) using the \Marvel\ (Measured Active Rotational-Vibrational Energy Levels) technique. Compilation of…
Previously-determined empirical energy levels are used to construct a rovibronic model for the $\mathrm{X}\,^4\Sigma^-$, $\mathrm{A}'\,^4\Phi$, $\mathrm{A}\,^4\Pi$, $\mathrm{B}\,^4\Pi$, $\mathrm{C}\,^4\Sigma^-$, $\mathrm{D}\,^4\Delta$,…
An accurate line list, called XABC, is computed for nitric oxide which covers its pure rotational, vibrational and rovibronic spectra. A mixture of empirical and theoretical electronic transition dipole moments are used for the final…
Line lists for the ground electronic ground state for six major isotopologues of nitric oxide are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level {\it ab inito} intensities. The…
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,…
We report an ab initio study on the rovibronic spectroscopy of the closed-shell diatomic molecule phosphorous mononitride, PN. The study considers the nine lowest electronic states, $X\,{}^{1}\Sigma^{+}$, $A\,{}^{1}\Pi$,…
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the…
The sodium monoxide radical (NaO) is observed in night glow in the Earth's mesosphere and likely has astronomical importance. This study concerns the optical transitions within the ground X $^2\Pi$ state and to the very low-lying…
The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for 8 doublet states of CN using the \Marvel{} (Measured…
The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, amongst other astronomical environments. Here, we present a consistent set of highly accurate rovibronic…
Rotation-vibration energy levels are determined for the electronic ground state of the acetylene molecule, $^{12}$C$_2$H$_2$, using the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. 37,813 measured transitions…
Potential energy curves and matrix elements of radial non-adiabatic couplings of 2{\Sigma}+ and 2{\Pi} states of the NeH molecule are calculated using the electronic structure package MOLPRO, in view of the study of the reactive collisions…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Comprehensive and accurate rovibronic line lists for the X $^{1}\Sigma^{+}$ and A $^{1}\Pi$ states of $^{12}$C$^{1}$H$^{+}$ and $^{13}$C$^{1}$H$^{+}$ which should be applicable up to temperatures of 5000 K are presented. Available empirical…
Empirical line lists for the open shell molecule $^{89}$Y$^{16}$O (yttrium oxide) and its isotopologues are presented. The line lists cover the 6 lowest electronic states: $X {}^{2}\Sigma^{+}$, $A {}^{2}\Pi$, $A' {}^{2}\Delta$, $B…
A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}\,^4\Sigma^-$ electronic ground state. To give the correct electron spin splitting of the…
Accurate, experimental rovibronic energy levels, with associated labels and uncertainties, are reported for 11 low-lying electronic states of the diatomic \TiO\ molecule, determined using the \Marvel\ (Measured Active Rotational-Vibrational…
The electronic structure of six low-lying electronic states of scandium hydride, $X\,{}^{1}\Sigma^+$, $a\,{}^{3}\Delta$, $b\,{}^{3}\Pi$, $A\,{}^{1}\Delta$ $c\,{}^{3}\Sigma^+$, and $B\,{}^{1}\Pi$, is studied using multi-reference…
Silicon mononitride ($^{28}$Si$^{14}$N, $^{29}$Si$^{14}$N, $^{30}$Si$^{14}$N, $^{28}$Si$^{15}$N) line lists covering infrared, visible and ultraviolet regions are presented. The \name\ line lists produced by ExoMol include rovibronic…
We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in…