CH₄,C₂H₄, SF₆ and CF₄ Calculated Spectroscopic Databases for the Virtual Atomic and Molecular Data Centre

Abstract

<p>Two spectroscopic relational databases, denoted MeCaSDa and ECaSDa, have been implemented for methane and ethene, and included in the VAMDC (Virtual Atomic and Molecular Data Centre, http://portal.vamdc.eu/vamdc portal/home.seam)¹. These databases collect calculated spectroscopic data from the accurate analyses previously performed for the electronic ground state of methane, ethene, and some of their isotopologues: ¹²CH₄, ¹³CH₄, and ¹²C₂H₄². Both infrared absorption and Raman scattering lines are included. The polyad structures are reported and the transitions are precisely described by their energy, their intensity, and the full description of the lower and upper states involved in the transitions.</p> <p>Very recently, we also built on the same model two new databases, named SHeCaSDa and TFMeCaSDa for the SF₆and CF₄ greenhouse gas molecules, respectively.</p> <p>The relational schemas of these four databases are equivalent and optimized to enable the better compromise between data retrieval and compatibility with the XSAMS (XML Schema for Atoms, Molecules, and Solids) format adopted within the VAMDC European project.</p