about
This website originates from research on the spectroscopic characterization of small molecules and weakly bound molecular complexes, with a particular focus on the accurate theoretical description of vibrational spectra beyond the harmonic approximation. The central motivation of this work is to provide reliable anharmonic computational spectra, primarily based on vibrational configuration interaction (VCI) methods, in direct support of selected experimental infrared spectroscopy techniques.
Emphasis is placed on experimental approaches that allow for vibrational spectroscopy of isolated molecular systems, in particular matrix-isolation spectroscopy and infrared predissociation spectroscopy. By combining advanced quantum-chemical calculations with carefully selected experimental data, the overarching goal is to achieve accurate spectral assignments and deeper insight into molecular structure, dynamics, and intermolecular interactions, with applications ranging from atmospheric chemistry to astrochemistry.
Further details can be found on the research page. The material presented there provides an overview of the scientific context, including selected theses and publications. The aim is to offer a structured entry point for students, colleagues, and interested readers who may not have direct access to the original journal articles.
matrix isolation database
This website hosts a matrix isolation database , which contains infrared spectra of selected small molecules stabilized in cryogenic matrices at very low temperatures. In matrix-isolation spectroscopy, individual molecules are trapped in an inert solid host material (typically rare gases such as neon or argon, or simple molecules like nitrogen or hydrogen). This technique effectively isolates the molecules, suppresses intermolecular interactions, and allows for the measurement of well-resolved vibrational spectra. The experiments were performed at TU Vienna at the laboratory of Hinrich Grothe (Physical Chemistry of Atmosphere, TU Wien), and at the University of Innsbruck in the laboratory of Thomas Loerting (Loerting Group).
The database includes both experimental spectra and computer-simulated vibrational frequencies, compiled from peer-reviewed literature as well as from our own research (see publications). It covers single-molecule vibrational spectroscopy in the gas phase and in matrices, providing reference data for molecular spectroscopy in atmospheric and astrochemical contexts.
predissociation database
The predissociation database is currently under construction. It is intended to provide a curated collection of infrared predissociation spectra of molecular ions and weakly bound complexes, primarily based on experiments performed at the Free Electron Laser for Infrared eXperiments (HFML-FELIX) laboratory in Nijmegen in projects led by Roland Wester (Wester Group), Sandra Bruenken (Bruenken Group), and Stephan Schlemmer (Schlemmer Group).
Infrared predissociation spectroscopy enables the recording of highly resolved vibrational spectra of mass-selected ions and clusters in the gas phase, offering detailed insight into molecular structure, hydrogen bonding, and microsolvation effects. Once completed, PDDB will complement the MIDB by extending the spectroscopic coverage to ionic and weakly bound molecular systems.
potential energy surfaces
The potential energy surface archive provides a selection of potential energy surfaces in the form of N-mode expansions, designed for the calculation of anharmonic rotational-vibrational spectra with the MOLPRO software (scientific software, subscription required). The implementation of these methods was led by Guntram Rauhut (Rauhut Group).
A PES describes the energy of a molecule as a function of the nuclear coordinates. In the present context, the PES forms the foundation for predicting rotational-vibrational frequencies. Accurate PES are therefore essential for interpreting experimental spectra (such as those in the /midb and, in the future, /pddb) and for validating advanced computational methods.
contact
contact (at) dedin (dot) eu
Dr. Dennis F. Dinu
Univeristy of Innsbruck, Austria
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