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Journal Article

The diatomic molecular spectroscopy database


Liu,  Xiangyue
Molecular Physics, Fritz Haber Institute, Max Planck Society;


Truppe,  Stefan
Molecular Physics, Fritz Haber Institute, Max Planck Society;


Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;


Pérez-Ríos,  Jesús
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Liu, X., Truppe, S., Meijer, G., & Pérez-Ríos, J. (2020). The diatomic molecular spectroscopy database. Journal of Cheminformatics, 12(1): 31. doi:10.1186/s13321-020-00433-8.

Cite as: https://hdl.handle.net/21.11116/0000-0006-6614-1
The spectroscopy of diatomic molecules is an important research area in chemical physics due to its relevance in astrochemistry, combustion chemistry, and ultracold physics. However, there is currently no database where the user can easily retrieve, in a useful format, the spectroscopic constants of a given molecule. A similar situ‑ation appears concerning the vibrational Franck–Condon factors for diatomic molecules, a crucial parameter to infer laser cooling prospects for molecules. To address this problem, and inspired by the idea that data should be open and freely accessible, we have developed a user‑friendly website (https ://rios.mp.fhi.mpg.de) where the user can retrieve spectroscopic constants and Franck–Condon factors in useful formats.

In this database, the spectroscopic constants of the ground states and first excited states of the diatomic molecules are accessible from the website and can be retrieved in readable formats. The website is imple‑mented within the LAMP web service stacks. In particular, using Linux as the operative system, Apache as the HTTP Server, MySQL as the database management system, and PHP as the programming language for the web. Further‑more, the user can register and upload new data. This project is licensed under the Free‑Libre/Open Source Software (FLOSS) license Apache License 2.0 which allows free and open access to the codes as well as efficient collaboration in the maintenance of the software.

Conclusions and impact:
The present data‑driven website presents essential information in a user‑friendly manner and may help the chemical physics community to identify molecules that should be explored through spectroscopic techniques.