相关论文: A Variationally Computed IR Line List for the Meth…

Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…

Remote sensing experiments require high-accuracy, preferably sub-percent, line intensities and in response to this need we present computed room temperature line lists for six symmetric isotopologues of carbon dioxide: $^{13}$C$^{16}$O$_2$,…

Accurate rotation-vibration line lists are calculated for silicon monoxide. Line lists are presented for the main isotopologue, $^{28}$Si$^{16}$O, and for four monosubsituted isotopologues ($^{29}$Si$^{16}$O, $^{30}$Si$^{16}$O,…

Molecular line lists are important for modelling absorption and emission processes in atmospheres of different astronomical objects, such as cool stars and exoplanets. In order to be applicable for high temperatures, line lists for…

A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene, $^{12}$C$_2$H$_2$, is computed as part of the ExoMol project. The aCeTY line list covers the transition wavenumbers up to 10,000 cm$^{-1}$…

A spectral survey of methyl acetylene (CH3CCH) was conducted toward the hot molecular core/outflow G331.512-0.103. Our APEX observations allowed the detection of 41 uncontaminated rotational lines of CH3CCH in the frequency range between…

Ultracold CH radicals promise a fruitful testbed for probing quantum-state controllable organic chemistry. In this work, we calculate CH vibrational branching ratios (VBRs) and rotational branching ratios (RBRs) with ground state mixing. We…

Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…

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…

Accurate rotational-vibrational line lists for $^{31}$P$^{14}$N and $^{31}$P$^{15}$N in their ground electronic states are computed. The line lists are produced using an empirical potential energy curve obtained by fitting to the…

Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…

A new line list including positions and absolute intensities (in the form of Einstein $A$ values and oscillator strengths) has been produced for the OH ground X\DP\ state rovibrational (Meinel system) and pure rotational transitions. All…

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…

Line lists for magnesium oxide are computed and extensive comparisons are made with existing experimental spectra. The LiTY line lists cover all ro-vibration transitions within the five lowest-lying electronic states ($X\,{}^1\Sigma^+$,…

Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmospheres will rely on accurate molecular opacity data. Here, we present the first comprehensive molecular line list of CaOH covering the \A--\X\…

A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in…

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,…

A new line list for hydronium (H$_3$$^{16}$O$^+$) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H$_3$O$^+$ was…

The studies of the complex molecular emission lines in millimeter and submillimeter wavelengths towards the hot molecular cores demonstrate valuable details about the chemical complexity in the interstellar medium (ISM). We presented the…

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…