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Potential energy surfaces and rovibrational line lists for thiirane

(2023)
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Abstract
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).
Keywords
potential energy surfaces, rovibrational line lists
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CC-BY-4.0
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open access

Citation

Please use this url to cite or link to this publication:

@misc{01HP1FX5C6FKFSQVKEQGNSE8DZ,
  abstract     = {{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).}},
  author       = {{De Vos, John and Schröder, Benjamin and Rauhut, Guntram}},
  keywords     = {{potential energy surfaces,rovibrational line lists}},
  publisher    = {{Zenodo}},
  title        = {{Potential energy surfaces and rovibrational line lists for thiirane}},
  url          = {{http://doi.org/10.5281/ZENODO.7781399}},
  year         = {{2023}},
}

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