6533b7d4fe1ef96bd1261c98

RESEARCH PRODUCT

MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre

Yaye Awa BaM. L. DubernetVincent BoudonMaud RotgerDavid A. BonhommeauRomain SurleauLudovic DaumontVladimir G. TyuterevChristian Wenger

subject

PhysicsRadiationDatabaseRelational databaseInfrared spectroscopycomputer.software_genreAtomic and Molecular Physics and OpticsMethanesymbols.namesakechemistry.chemical_compoundData retrievalchemistrysymbolsMoleculeIsotopologueGround statecomputerSpectroscopyRaman scattering

description

Abstract Two spectroscopic relational databases, denoted MeCaSDa and ECaSDa, have been implemented for methane and ethene, and included in VAMDC (Virtual Atomic and Molecular Data Centre, http://portal.vamdc.eu/vamdc_portal/home.seam ). 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 12C2H4. 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. The relational schemas of ECaSDa and MeCaSDa databases are equivalent and optimised 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.

yearjournalcountryeditionlanguage
2013-11-01Journal of Quantitative Spectroscopy and Radiative Transfer
https://doi.org/10.1016/j.jqsrt.2013.05.001