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Dataset results
8 results for “rovibrational line lists”
Potential energy surfaces and rovibrational line lists for beryllium dihydride
<p>Molpro restart files of the potential energy and property surfaces for water and beryllium dihydride and its deuterated isotopologue. Rovibrational line lists containing infrared and Raman intensities as reported in "Efficient and Automated Quantum Chemical Calculation of Rovibrational Nonresonant Raman Spectra" ( <a href="https://doi.org/10.1063/5.0087359">https://doi.org/10.1063/5.0087359 )</a></p>
Potential energy surfaces and rovibrational line lists for thiirane
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiirane and its fully deuterated isotopologue. Rovibrational line list (ASCII) for both molecules obtained from RVCI calculations. Data refer to the publication <em>Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue</em> (https://doi.org/10.1016/j.saa.2023.123083).</p>
Potential energy surface and rovibrational line lists for thiopropynal
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiopropynal. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Rovibrational calculations without model Hamiltonians: the infrared and microwave spectra of thiopropynal (https://doi.org/<span>10.1002/qua.27378</span>).<br></em></p>
Potential energy surfaces and rovibrational line lists for cyclopropenethione
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of cyclopropenethione. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Hunting for sulfur-containing molecules in space: a spectroscopic characterization of cyclopropenethione based on high-level ab initio calculations </em>(https://doi.org/10.3847/1538-4357/ad73a0).</p>
Potential energy surface and rovibrational line list for H2CS
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of H2CS. Line list (ASCII) for H2CS obtained from RVCI calculations. Data refer to the publication "Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations" (<a href="https://doi.org/10.1063/5.0129828">https://doi.org/10.1063/5.0129828</a>).</p>
Potential energy surfaces and rovibrational line lists for propynal
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of propynal. Line list (ASCII) for propynal obtained from RVCI calculations. Data refer to the publication "A theoretical study of propynal under interstellar conditions and beyond, covering low frequency infrared spectra, spectroscopic constants and hot bands" (<a href="https://doi.org/10.1093/mnras/stad251">https://doi.org/10.1093/mnras/stad251</a> ).</p>
Potential energy surfaces and rovibrational line lists of diazophosphane
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of diazophosphane. Line list (ASCII) for diazophosphane obtained from RVCI calculations. Data refer to the publication "Spectroscopic characterization of diazophosphane - a candidate for interstellar observations" (https://doi.org/10.3847/1538-4357/acc9ad)</p>
Potential energy surfaces and rovibrational line lists for thioformyl cyanide
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioformyl cyanide (HCSCN) and its fully deuterated isotopologue. Rovibrational line list (ASCII) for HCSCN obtained from RVCI calculations. Data refer to the publication <em>Thioformyl cyanide, HC(S)CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds </em>(http://dx.doi.org/10.1080/00268976.2023.2262059)<em>.</em></p>
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