Atoms and Molecules


The domain of atoms and molecules is concerned with a plethora of phenomena, reaching from atoms in extreme laser fields to the spectroscopy of molecules at highest resolution such that the fundamentals of physics, e.g. the mass ratio of the electron to the proton are probed. This domain has perhaps the longest history in physics and with the advent of new technologies, e.g. attosecond spectroscopy, XFEL, etc., the set of methods is enlarged and allows breaking previous limits and thus exploring nature almost in its entirety. In the course of this process many other disciplines such as optics and photonics, quantum optics or plasma physics branched out from this core domain of physics. As such atomic and molecular physics has defined much of the “vocabulary” of current research data. States with their quantum numbers, energies, transition frequencies are well defined and set the basis for a large number of repositories where atomic and molecular data is stored and collected. However, atomic and molecular data is much more than the well defined spectroscopic information.

Including collisions between atoms and molecules involves collision cross sections and kinetically averaged rates. The body of data is substantially enlarged when including rate coefficients for bi-molecular reactions. Processes including three-body collisions gives the amount of data yet another dimension. Taking into account that these data are needed for a large range of energies (cross sections) and temperatures (rate coefficients) highlights one of the challenges of providing research data in this well established field of research.Another challenge lies in the interoperability of data bases. This becomes obvious when for example spectroscopic and collisional data are needed in one application, e.g. atmospheric observations of molecules which are collisionally excited. The community has taken for example this challenge on an International level and set out to combine most data bases on atomic and molecular data in one resource (virtual atomic and molecular data centre). This endeavor requires common definitions of data schemes (e.g. XSAMS: XML schema for atoms, molecules and solids []) and as such this is an ongoing process and nfdi4phys shall profit from this experience and participate in its further development. The definition of common schemes for a field of a well-defined “vocabulary” demonstrates the challenge of research data management (RDM) in the nutshell of atoms and molecules (paradigmatic showcase). Another challenge where nfdi4phys can profit from the longstanding history of RDM in atomic and molecular physics concerns the quality management, where procedures to include original research data into data bases needs to be evaluated.

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