A5082980218- Molecular Spectroscopy and Structure
- Advanced Chemical Physics Studies
- Astrophysics and Star Formation Studies
- Atmospheric Ozone and Climate
- Spectroscopy and Laser Applications
- Atmospheric chemistry and aerosols
- Free Radicals and Antioxidants
- Fuzzy and Soft Set Theory
- Origins and Evolution of Life
- Astro and Planetary Science
- Astronomical and nuclear sciences
Cineca
2024
University of Bologna
2020-2024
Scuola Normale Superiore
2020-2023
Abstract We present the first detection of ( Z )-1,2-ethenediol, (CHOH) 2 , enol form glycolaldehyde, in interstellar medium toward G+0.693−0.027 molecular cloud located Galactic Center. have derived a column density (1.8 ± 0.1) × 10 13 cm −2 which translates into abundance with respect to hydrogen 1.3 −10 . The ratio between glycolaldehyde and )-1,2-ethenediol is ∼5.2. discuss several viable formation routes through chemical reactions from precursors such as HCO, H CO, CHOH, or CH CHOH....
The accurate determination of equilibrium structures for isolated molecules plays a central role in the evaluation and interpretation stereoelectronic, thermodynamic, spectroscopic properties. For small semi-rigid systems, state-of-the-art quantum-chemical computations can rival most sophisticated experimental results. larger molecules, cheaper yet approaches need to be defined. double-hybrid rev-DSD-PBEP86 functional already delivers remarkable results that further improved by means "Lego...
Prebiotic sugars are thought to be formed on primitive Earth by the formose reaction. However, their formation is not fully understood and it plausible that key intermediates could have in extraterrestrial environments subsequently delivered early cometary bodies. 1,2-Ethenediol, enol form of glycolaldehyde, represents a highly reactive intermediate reaction likely detectable interstellar medium. Here, we report identification first characterization (Z)-1,2-ethenediol means rotational...
Context . The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, presenting in a homogeneous way. BASECOL database, which collects inelastic rate coefficients for application to interstellar medium circumstellar cometary atmospheres, meets those requirements. Aims We aim present scientific content BASECOL2023 edition. Methods While previous versions relied on finding literature, current version...
Interstellar complex organic molecules (iCOMs) are assumed to be mainly formed on dust-grain surfaces. However, neutral gas-phase reactions in the interstellar medium (ISM) can play an important role. In this paper, by investigating reaction between aldehydes and cyano radical, we show that both formaldehyde (CH$_2$O) acetaldehyde (CH$_3$CHO) lead formation of formyl cyanide (HCOCN). Owing accurate quantum-chemical computations followed rate constant evaluations, have been able suggest...
Phosphorus is of particular interest in astrochemistry because it a biogenic element together with hydrogen, carbon, nitrogen, oxygen, and sulfur. However, the chemical evolution such interstellar medium (ISM) still far from an accurate characterization, chemistry P-bearing molecules being poorly understood. To provide contribution this direction, we have carried out investigation potential energy surface for reaction between CP radical methanimine (CH2NH), two species already detected ISM....
Several interstellar molecules are highly reactive unsaturated carbon chains, which unstable under terrestrial conditions. Laboratory studies in support of their detection space thus face the issue how to produce these species and correctly model rotational energy levels. In this work, we introduce a general approach for producing investigating chains by means selected test cases. We report comprehensive theoretical/experimental spectroscopic characterization three species, namely,...
Glycolaldehyde, an important prebiotic molecule, along with its monodeuterated species and higher energy tautomer, (
Abstract Heavy oxygen isotopic species of HCO + are important optically thin astrophysical tracers. The ground-state rotational spectrum HC 18 O , DC 17 and has been recorded in the laboratory frequency range from 85 GHz to 1.3 THz. ions have produced negative column a glow-discharge plasma, their absorption using frequency-modulation submillimeter-wave spectrometer. Various sources systematic error carefully accounted for order obtain highly accurate line-position measurements. Theoretical...
In light of its ubiquitous presence in the interstellar gas, chemistry and reactivity HCO+ ion requires special attention. The availability up-to-date collisional data between this most abundant perturbing species medium is a critical resource order to derive reliable values molecular abundance from astronomical observations. This work intends provide improved scattering parameters for He system. We have tested accuracy explicitly correlated coupled-cluster methods mapping short- long-range...
ABSTRACT The formyl cation (HCO+) is one of the most abundant ions in molecular clouds and plays a major role interstellar chemistry. For this reason, accurate collisional rate coefficients for rotational excitation HCO+ its isotopes due to perturbing species environments are crucial non-local thermal equilibrium models deserve special attention. In work, we determined first hyperfine resolved HC17O+ collision with H2 (j = 0). Indeed, despite no scattering calculations on parameters have...
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or deriving parameters difficult to be reproduced laboratories. While the of computational spectroscopy assisting new observations space is described, core chapter investigation collisional radiative transfer and bimolecular reactive processes occurring gas-phase conditions interstellar medium, using as guide contributions presented authors at "Second Italian...
ABSTRACT We report the derivation of rate coefficients for rotational (de-)excitation PO+ induced by collisions with H2. The calculations were performed on a 4D potential energy surface, obtained top highly accurate ab initio points. Preliminary tests pointed out low influence coupling between j = 0 and higher levels H2 cross-sections values, thus allowing to neglect structure On this basis, state-to-state collisional derived temperatures ranging from 5 200 K. Radiative transfer have been...
The formyl cation (HCO+) is one of the most abundant ions in molecular clouds and plays a major role interstellar chemistry. For this reason, accurate collisional rate coefficients for rotational excitation HCO+ its isotopes due to perturbing species environments are crucial non-local thermal equilibrium models deserve special attention. In work, we determined first hyperfine resolved HC17O+ collision with H2 (j=0). Indeed, despite no scattering calculations on parameters have been performed...
Phosphorus belongs to the group of so-called "main biogenic elements", which includes most abundant elements in living systems.Accordingly, when seeking better understand evolution universe -with a keen eye on abiogenesis-phosphorus and its compounds cannot be overlooked.However, chemical such element interstellar medium (ISM) is still far from an accurate characterization.To provide contribution this direction, recent work investigated reactivity beetween CP radical (X 2 Σ + ) methanimine...