This paper presents an overview of the current status of the Virtual Atomic and Molecular Data Centre (VAMDC) e-infrastructure, including the current status of the VAMDC-connected (or to be connected) databases, updates on the latest technological development within the infrastructure and a presentation of some application tools that make use of the VAMDC e-infrastructure. We analyse the past 10 years of VAMDC development and operation, and assess their impact both on the field of atomic and molecular (A&M) physics itself and on heterogeneous data management in international cooperation. The highly sophisticated VAMDC infrastructure and the related databases developed over this long term make them a perfect resource of sustainable data for future applications in many fields of research. However, we also discuss the current limitations that prevent VAMDC from becoming the main publishing platform and the main source of A&M data for user communities, and present possible solutions under investigation by the consortium. Several user application examples are presented, illustrating the benefits of VAMDC in current research applications, which often need the A&M data from more than one database. Finally, we present our vision for the future of VAMDC.

Vibrational spectra of protonated tryptophan were recorded by predissociation of H messenger tags using cryogenic ion traps. We explore the issue of messenger induced spectral changes by solvating TrpH(H) with n = 1-5 to obtain single photon vibrational spectra of TrpH and of its partly deuterated isotopomer in the spectral region of 800-4400 cm. Depending on the number of messenger molecules, the spectra of several conformational isomers associated with multiple H binding locations along with two natural conformations of TrpH were found using the two photon MSIR conformational hole burning method. Most probable messenger positions were established by comparison with predictions from DFT calculations on various candidate structures. Mechanical anharmonicity effects associated with the charged amino group were modeled by Born-Oppenheimer ab initio molecular dynamics. The spectra of TrpH(HO) , recorded by infrared multiphoton dissociation (IRMPD), reveal broad features in the NH stretching region of the NH group, indicating strong hydrogen bonding in acceptor-donor configuration with the benzene ring for the first water molecule, while the second water appears to attach to a less strongly perturbing site, yielding unique transitions associated with the free OH stretching fundamentals. We discuss the structural deformations induced by the water molecules and compare our results to recent experiments on similar hydrated cationic systems.

A linear cryogenic 16-pole wire ion trap has been developed and constructed for cryogenic ion spectroscopy at temperatures below 4 K. The trap is temperature-variable, can be operated with different buffer gases, and offers large optical access perpendicular to the ion beam direction. The housing geometry enables temperature measurement during radio frequency operation. The effective trapping potential of the wire-based radio frequency trap is described and compared to conventional multipole ion trap designs. Furthermore, time-of-flight mass spectra of multiple helium tagged protonated glycine ions that are extracted from the trap are presented, which prove very low ion temperatures and suitable conditions for sensitive spectroscopy.

Complexes of atomic gold with a variety of ligands have been formed by passing helium nanodroplets (HNDs) through two pickup cells containing gold vapor and the vapor of another dopant, namely a rare gas, a diatomic molecule (H2, N2, O2, I2, P2), or various polyatomic molecules (H2O, CO2, SF6, C6H6, adamantane, imidazole, dicyclopentadiene, and fullerene). The doped HNDs were irradiated by electrons; ensuing cations were identified in a high-resolution mass spectrometer. Anions were detected for benzene, dicyclopentadiene, and fullerene. For most ligands L, the abundance distribution of AuLn+ versus size n displays a remarkable enhancement at n = 2. The propensity towards bis-ligand formation is attributed to the formation of covalent bonds in Au+L2 which adopt a dumbbell structure, L-Au+-L, as previously found for L = Xe and C60. Another interesting observation is the effect of gold on the degree of ionization-induced intramolecular fragmentation. For most systems gold enhances the fragmentation, i.e., intramolecular fragmentation in AuLn+ is larger than in pure Ln+. Hydrogen, on the other hand, behaves differently, as intramolecular fragmentation in Au(H2)n+ is weaker than in pure (H2)n+ by an order of magnitude.

The device described is the combination of two mass spectrometers, with a surface sample placed between them. Its aim is to allow for detailed research on low-energy ion–surface interactions, involving and triggering surface chemistry. This task is fulfilled by a carefully chosen geometry: Projectile ions from an electron impact source are mass-per-charge selected using a quadrupole. Such continuous bombardment allows for good control of the surface condition. Species emerging from the collisions are focused onto a beam and analyzed using a purpose-built orthogonal pulsing time-of-flight mass spectrometer. Neutral species can be post-ionized using a second electron impact source. Neutral gases can be adsorbed to the surface from the gas phase in a controlled manner, using a feedback-controlled pressure regulator. In order to minimize the discrimination of secondary ions, the distance from the surface to the analyzing mass spectrometer system was kept as short as possible and the acceptance angle of the lens system as large as possible. This increased the sensitivity five orders of magnitude compared to its predecessor. The rigorous use of computer aided design software is responsible for the successful commissioning of the new device. This article describes first which parameters can be measured or controlled. Then, these are linked to the physical processes that occur in reactive ion–surface interactions. Next, the design goal and the design implementation are presented. In the end, a performance comparison, measurements of hydrogen surface chemistry with extensive use of isotope labeling, and measurements of post-ionized beryllium are presented.