The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species.

The so-called semiexperimental (SE) approach is a powerful technique for obtaining highly accurate equilibrium structures for isolated systems. This Featured Article describes its extension to open-shell species, thus providing the first systematic investigation on radical equilibrium geometries to be used for benchmarking purposes. The small yet significant database obtained demonstrates that there is no reduction in accuracy when moving from closed-shell species to radicals.

Tracing Prebiotic Molecules: Rotational Spectroscopy of Deuterated Glycolaldehyde and ()-1,2-Ethenediol.

Glycolaldehyde, an important prebiotic molecule, along with its monodeuterated species and its higher energy tautomer, ()-1,2-ethenediol, has been detected in the interstellar medium. Although the elemental D/H ratio in the universe is only ∼1.6 × 10, the deuterium relative abundance in interstellar molecules might be by far larger than this.

Rotational spectra and semi-experimental structures of furonitrile and its water cluster.

Rotational spectroscopy represents an invaluable tool for several applications: from the identification of new molecules in interstellar objects to the characterization of van der Waals complexes, but also for the determination of very accurate molecular structures and for conformational analyses. In this work, we used high-resolution rotational spectroscopic techniques in combination with high-level quantum-chemical calculations to address all these aspects for two isomers of cyanofuran, namely 2-furonitrile and 3-furonitrile. In particular, we have recorded and analyzed the rotational spectra of both of them from 6 to 320 GHz; rotational transitions belonging to several singly-substituted isotopologues have been identified as well.

Hunting for interstellar molecules: rotational spectra of reactive species.

Interstellar molecules are often highly reactive species, which are unstable under terrestrial conditions, such as radicals, ions and unsaturated carbon chains. Their detection in space is usually based on the astronomical observation of their rotational fingerprints. However, laboratory investigations have to face the issue of efficiently producing these molecules and preserving them during rotational spectroscopy measurements.

Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the CHNO Family of Isomers.

The CHNO family of isomers is relevant in astrochemistry, even though its members are still elusive in the interstellar medium. To identify the best candidate for astronomical detection within this family, we developed a new computational protocol based on the minimum-energy principle. This approach aims to identify the most stable isomer of the family and consists of three steps.