Calculated spectroscopic databases for the VAMDC portal: New molecules and improvements

Abstract

We report the current status of our calculated spectroscopic relational databases. They contain line lists for specific molecules, that result from recently published spectroscopic analyses. The two original databases, denoted MeCaSDa (CH 4) and ECaSDa (C 2 H 4), have been greatly improved with the addition of new calculated lines. Then, five new databases, TFMeCaSDa (CF 4), SHeCaSDa (SF 6), GeCaSDa (GeH 4), RuCaSDa (RuO 4) and TFSiCasDa (SiF 4) were deployed based upon the same model. These databases are developed in the framework of the international consortium VAMDC (Virtual Atomic and Molecular Data Centre, http://vamdc.org) and are also part of the Dat@OSU project (http://dataosu.obs-besancon.fr).

Line positions and intensities for the ν2/ν4 bands of 5 isotopologues of germane near 11.5 µm

“…An accurate value of the Ge-H bond length has been derived. New calculated quantitative line lists have been derived and added to the GeCaSDa database [34] , available form the VAMDC portal [36][37][38][39] . These data will also be provided to the other public spectroscopic databases [9,40] .…”

“…We have updated the GeCaSDa database [34] by using an polyad scheme adapted to the ν 2 /ν 4 bending dyad. The first scheme that was defined previously is dedicated to the ν 1 /ν 3 fundamental bands and the second and new one to the present analysis.…”

A Decade with VAMDC: Results and Ambitions

“…The line-by-line list of vibration-rotation transitions, energy levels, transition moments and other related information can be requested from S&MPO via the VAMDC portal. Since the previous edition of VAMDC [3], considerable new spectroscopic information has been included using experimental data and extended analysis of ozone bands in the infrared [93] and isotopic spectra enriched by 17 O and 18 O oxygen [94,95]. Supplementary information concerning theoretical spectra simulation, comparisons with experimental records, dipole moment functions [96] and ab initio intensities for strong lines [97] can be accessed via the Reims (http://smpo.univ-reims.fr) and Tomsk (http://smpo.iao.ru) sites.…”

“…It is Dijon's biggest database and is of importance for atmospheric and planetary applications. Its contents have recently been updated, and it now has more than 16 million lines [18].…”

“…Other databases for several molecules of either atmospheric, planetological or industrial applications have been significantly updated recently [18]: C 2 H 4 found in Earth's and planetary atmospheres [101] (ECaSDa), CF 4 found in Earth's atmosphere(TFMeCaSDa)), SF 6 found in Earth's atmosphere (SHeCaSDa), GeD 4 found in giant planets' atmospheres (GeCaSDa) and RuO 4 important for the nuclear industry (RuCaSDa).…”