Accurate line lists for the carbon dimer, C₂, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: X¹∑⁺_{g}, a³Π_{u}, A¹Π_{u}, b³∑⁻_{g}, c³∑⁺_{u}, d³Π_{g}, B¹Δ_{g}, B'¹∑⁺_{g}. Potential energy curves (PECs) and transition dipole moment curves are computed on a large grid of geometries using the aug-cc-pwCVQZ-DK/MRCI level of theory including core and core–valence correlations and scalar relativistic energy corrections. The same level of theory is used to compute spin-orbit and electronic angular momentum couplings. The PECs and couplings are refined by fitting to the empirical (MARVEL) energies of ¹²C₂ using the nuclear-motion program DUO. The transition dipole moment curves are represente...
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmosph...
Line lists for magnesium oxide are computed and extensive comparisons are made with existing experim...
We present new, accurate predictions for rotational line positions, excitation energies, and transit...
The spectrum of dicarbon (C_{2}) is important in astrophysics and for spectroscopic studies of plasm...
A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene...
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-qualit...
Comprehensive and accurate rovibronic line lists for the X $^{1}\Sigma^{+}$ and A $^{1}\Pi$ states o...
A new line list for ethylene, 12C2 1H4, is presented. The line list is based on high-level ab initio...
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-qualit...
Line lists for the sulphur-containing molecules SH (the mercapto radical) and NS are computed as par...
Line lists for the sulphur-containing molecules SH (the mercapto radical) and NS are computed as par...
A rovibronic line list for the ground (X3Σ−) and first excited (a1Δ) states of phosphinidene, 31PH, ...
The present paper reports room temperature line lists for six asymmetric isotopologues of carbon dio...
For cool stellar and substellar objects, atomic lines weaken, and detailed elemental and isotopic ab...
Comprehensive line lists for phosphorus monoxide (31P16O) and phosphorus monosulphide (31P32S) in th...
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmosph...
Line lists for magnesium oxide are computed and extensive comparisons are made with existing experim...
We present new, accurate predictions for rotational line positions, excitation energies, and transit...
The spectrum of dicarbon (C_{2}) is important in astrophysics and for spectroscopic studies of plasm...
A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene...
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-qualit...
Comprehensive and accurate rovibronic line lists for the X $^{1}\Sigma^{+}$ and A $^{1}\Pi$ states o...
A new line list for ethylene, 12C2 1H4, is presented. The line list is based on high-level ab initio...
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-qualit...
Line lists for the sulphur-containing molecules SH (the mercapto radical) and NS are computed as par...
Line lists for the sulphur-containing molecules SH (the mercapto radical) and NS are computed as par...
A rovibronic line list for the ground (X3Σ−) and first excited (a1Δ) states of phosphinidene, 31PH, ...
The present paper reports room temperature line lists for six asymmetric isotopologues of carbon dio...
For cool stellar and substellar objects, atomic lines weaken, and detailed elemental and isotopic ab...
Comprehensive line lists for phosphorus monoxide (31P16O) and phosphorus monosulphide (31P32S) in th...
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmosph...
Line lists for magnesium oxide are computed and extensive comparisons are made with existing experim...
We present new, accurate predictions for rotational line positions, excitation energies, and transit...