相关论文: A Computed Room Temperature Line List for Phosphin…

We use optical frequency comb Fourier transform spectroscopy to record high-resolution, low-pressure, room-temperature spectra of formaldehyde (H$_2$$^{12}$C$^{16}$O) in the range of 1250 to 1390 cm$^{-1}$. Through line-by-line fitting, we…

A methane line list for the HITEMP spectroscopic database, covering 0-13,400 cm$^{-1}$ ($>$746 nm), is presented. To create this compilation, ab initio line lists of $^{12}$CH$_{4}$ from Rey et al. (2017) ApJ, 847, 105 (provided at separate…

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…

A computed list of H$_{2}$$^{16}$O infra-red transition frequencies and intensities is presented. The list, BT2, was produced using a discrete variable representation two-step approach for solving the rotation-vibration nuclear motions. It…

Growing astronomical interest in phosphorous (P) chemistry is stimulating the search for new interstellar P-bearing molecules; a task requiring detailed knowledge of the microwave and infrared molecular spectrum. In this work, we present…

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…

We present comprehensive experimental line lists of methane (CH4) at high temperatures obtained by recording Fourier transform infrared emission spectra. Calibrated line lists are presented for the temperatures 300 - 1400 degC at twelve 100…

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…

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,…

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 revised rotation-vibration line list for the combined hydrogen cyanide (HCN) / hydrogen isocyanide (HNC) system is presented. The line list uses {\it ab initio} transition intensities calculated previously (Harris et al., ApJ, 2002, 578,…

We use a Fourier transform spectrometer based on a difference frequency generation optical frequency comb to measure high-resolution, low-pressure, room-temperature spectra of methane in the 1250 - 1380 cm$^{-1}$ range. From these spectra,…

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 ($X\,{}^1\Sigma^+$,…

A new line list for ethylene, $^{12}$C$_2$$^1$H$_4$ is presented. The line list is based on high level ab initio potential energy and dipole moment surfaces. The potential energy surface is refined by fitting to experimental energies. The…

A comprehensive, hyperfine-resolved rotation-vibration line list for the ammonia molecule ($^{14}$NH$_3$) is presented. The line list, which considers hyperfine nuclear quadrupole coupling effects, has been computed using robust, first…

We report on calculations of energy levels, radiative rates, oscillator strengths, and line strengths for transitions among the lowest 253 levels of the (1s$^2$2s$^2$2p$^6$) 3s$^2$3p$^5$, 3s3p$^6$, 3s$^2$3p$^4$3d, 3s3p$^5$3d,…

The mass sensitivity of the vibration-rotation-inversion transitions of H$_3{}^{16}$O$^+$, H$_3{}^{18}$O$^+$, and D$_3{}^{16}$O$^+$ is investigated variationally using the nuclear motion program TROVE~\citep{TROVE:2007}. The calculations…

A Fourier Transform (FT) absorption spectrum of room temperature NH3 in the region 7400 - 8600 cm-1 is analysed using a variational line list and ground state energies determined using the MARVEL procedure. The spectrum was measured by Dr…

An absorption spectrum of H$_2$$^{16}$O at 1950 K is recorded in a premixed methane/air flat flame using a cavity-enhanced optical frequency comb-based Fourier transform spectrometer. 2417 absorption lines are identified in the 6250 -- 6670…

Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…