相关论文: ExoMol molecular line lists -- XXXVII: spectra of …
A new line list for ethylene, $^{12}$C$_2$$^1$H$_4$ is presented. The line list is based on high level ab initio potential energy and dipole moment surfaces. The potential energy surface is refined by fitting to experimental energies. The…
A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its ground electronic state, covering the wavenumber…
This work presents the AYT2 line list: a comprehensive list of 114 million $^{1}$H$_2$$^{32}$S vibration-rotation transitions computed using an empirically-adjusted potential energy surface and an {\it ab initio} dipole moment surface. The…
A computed line list for formaldehyde, H$_2{}^{12}$C$^{16}$O, applicable to temperatures up to $T=1500$~K is presented. An empirical potential energy and {\it ab initio} dipole moment surfaces are used as the input to nuclear motion program…
A new hot line list for $^{14}$NH$_3$ is presented. The line list CoYuTe was constructed using an accurate, empirically refined potential energy surface and a CCSD(T)/aug-cc-pVQZ ab initio dipole moment surface of ammonia, previously…
A new hot line list is calculated for $^{12}$CH$_4$ in its ground electronic state. This line list, called 10to10, contains 9.8 billion transitions and should be complete for temperatures up to 1500 K. It covers the wavelengths longer than…
A new line list for H$_2$$^{16}$O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm$^{-1}$ in energy and is the most complete to date. The potential…
A computed line list for hydrogen peroxide, H$_2{}^{16}$O$_2$, applicable to temperatures up to $T=1250$~K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an {\it ab initio} dipole moment…
A variationally computed $^{28}$SiH$_4$ rotation-vibration line list applicable for temperatures up to $T=1200\,$K is presented. The line list, called OY2T, considers transitions with rotational excitation up to $J=42$ in the wavenumber…
Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, $^{12}$CH$_3{}^{35}$Cl and $^{12}$CH$_3{}^{37}$Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to…
A new molecular line list for lithium hydroxide ($^{7}$Li$^{16}$O$^{1}$H) covering wavelengths $\lambda > 1 \mu$m (the 0-10000 cm$^{-1}$ range) is presented. The OYT7 line list contains over 331 million transitions between…
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…
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 ($X\,{}^1\Sigma^+$,…
Comprehensive vibration-rotation line lists for eight isotopologues of carbon monosulphide (CS) ($^{12}$C$^{32}$S, $^{12}$C$^{33}$S, $^{12}$C$^{34}$S, $^{12}$C$^{36}$S, $^{13}$C$^{32}$S, $^{13}$C$^{33}$S, $^{13}$C$^{34}$S, $^{13}$C$^{36}$S)…
A theoretical line list for $^{15}$NH$_3$ CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production of the ExoMol line list CoYuTe for $^{14}$NH$_3$. The…
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…
A comprehensive hot line list is calculated for $^{31}$PH$_3$ in its ground electronic state. This line list, called SAlTY, contains almost 16.8 billion transitions between 7.5 million energy levels and it is suitable for simulating spectra…
Accurate rotation-vibration line lists for two molecules, NaCl and KCl, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 3000 K).…
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,…
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…