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Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase

Grant number: 18/06591-4
Support type:Regular Research Grants
Duration: July 01, 2018 - June 30, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Fernando Rei Ornellas
Grantee:Fernando Rei Ornellas
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil


Using the state-of-the-art of Quantum Chemistry in the characterization of the electronic structure of molecules, we aim to carry out a series of spectroscopic studies (electronic and vibrational) of families of diatomic systems (neutral and positively charged), and also the investigation of bimolecular reactions of cations/dications with atoms, and also with small molecules. The spectroscopic studies have their focus on the characterization of manifolds of electronic states and the associated allowed transitions in important chemical systems with a special emphasis on those for which the experimental description is still incomplete or unknown. For these systems, we will be constructing potential energy curves, and calculating transition dipole moments, transition probabilities, and radiative lifetimes. Diatomic systems containing an alkaline earth metal of the type (M = Sr, Ba; X = F, Cl, Br, I, O, S, Se, Te) form a substantial part of this project and considerably extend this line of investigation that we have been exploring over the years, especially with the inclusion of spin-orbit couplings and of core-valence correlation in the electronic description. Along this line, we shall also explore neutral diatomic systems and their positive ions containing a transition metal atom extending an undergraduate project supported by FAPESP in which scandium monosulfide (ScS) was the first system investigated. There is an intrinsic complexity to characterize electronic states of transition metal-containing diatomics, but we consider this step the initial one of a series of studies of neutral and cationic species we plan to explore in this project in the coming years. The study of bimolecular reactions of cations/dications with atoms and small molecules has received a major experimental impulse with the development of mass spectrometric techniques to detect the products formed, in particular, the case of two positively charged products. Motivated by these advances and others relative to how to make viable these reactions, in this project we also plan to extend recent investigations on diatomic dications carried in our group to their participation in chemical reactions. These species have properties not so usual that make them quite distinct from monocations. Investigations of these types of reactions find their motivation in the realization of the role dications can have in the modeling of physical-chemistry processes occurring in planets ionospheres, in interstellar chemical processes, and in certain types of plasmas. The thermodynamic and kinetic characterization of this type of systems is another goal of this project. (AU)

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Scientific publications (11)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE MELO, GABRIEL FERNANDO; ORNELLAS, FERNANDO R.. Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI+. Canadian Journal of Chemistry, v. 98, n. 12, p. 806-813, . (18/06591-4)
DE MELO, GABRIEL FERNANDO; ORNELLAS, FERNANDO R.. Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1178, . (18/06591-4)
DE MELO, GABRIEL FERNANDO; ORNELLAS, FERNANDO R.. The Lambda plus S and Omega electronic states of SrF below 40,000 cm(-1): A theoretical contribution. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 237, . (18/06591-4)
MENEZES SILVA, VITOR H.; ORNELLAS, FERNANDO R.. Characterizing structures, energetics, and spectra of species on the (1,3)[H, C, As] potential energy surfaces: A high-level theoretical contribution. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 226, . (18/06591-4)
DOS SANTOS, LEVI GONCALVES; ORNELLAS, FERNANDO R.. Thermodynamic stability of diatomic dications of the families of alkaline earth oxides and hydrides: The cases of BaO2+ and BaH2+. Chemical Physics, v. 520, p. 32-39, . (18/06591-4)
DE MELO, GABRIEL FERNANDO; FRANZREB, KLAUS; ORNELLAS, FERNANDO R.. Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes. Physical Chemistry Chemical Physics, v. 23, n. 24, p. 13672-13679, . (18/06591-4)
DE MELO, GABRIEL FERNANDO; ORNELLAS, FERNANDO R.. Exploring excited electronic states: A theoretical contribution to the spectroscopy of strontium monochloride, SrCl. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 247, . (18/06591-4)
FARIAS ROMEU, JOAO GABRIEL; ORNELLAS, FERNANDO R.. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: A theoretical contribution. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1158, p. 29-35, . (18/06591-4, 16/04698-0)

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