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Theoretical study of molecules in astrophysical environments

Abstract

During this proposal period, properties of diatomic and polyatomic molecules of astrophysical interest will be calculated. For diatomic molecules spectroscopic properties will be obtained, first using multireferential electronic structure methods for the calculation of electronic potential surfaces, and then the nuclear equation will be solved numerically. These results will be used to obtain the rovibrational energy levels of these molecules, Franck-Condon factors (related to the transition probabilities) and the Einstein coefficients (related to the decay time of each transition). The formation of polyatomic molecules in interstellar environments will be studied also. For such a study, highly correlated ab initio methodologies and approximations for density functional theory will be used to describe the thermochemical properties of elementary reactions present in the mechanism of formation of such molecules. The rate constants of such reactions will be obtained by variation of transition state theory with approximations for tunneling effects. (AU)

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Scientific publications (6)
(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)
NUNEZ-REYES, DIANAILYS; HICKSON, KEVIN M.; LOISON, JEAN-CHRISTOPHE; SPADA, RENE F. K.; VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature. Journal of Physical Chemistry A, v. 124, n. 51, p. 10717-10725, DEC 24 2020. Web of Science Citations: 0.
SILVA, SILVIA G. S.; VICHIETTI, RAFAEL M.; HAIDUKE, ROBERTO L. A.; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K. Methanol and glycolaldehyde production from formaldehyde in massive star-forming regions. Monthly Notices of the Royal Astronomical Society, v. 497, n. 4, p. 4486-4494, OCT 2020. Web of Science Citations: 1.
LISCHKA, HANS; SHEPARD, RON; MUELLER, THOMAS; SZALAY, PETER G.; PITZER, RUSSELL M.; AQUINO, ADELIA J. A.; ARAUJO DO NASCIMENTO, MAYZZA M.; BARBATTI, MARIO; BELCHER, LACHLAN T.; BLAUDEAU, JEAN-PHILIPPE; BORGES, ITAMER; BROZELL, SCOTT R.; CARTER, EMILY A.; DAS, ANITA; GIDOFALVI, GERGELY; GONZALEZ, LETICIA; HASE, WILLIAM L.; KEDZIORA, GARY; KERTESZ, MIKLOS; KOSSOSKI, FABRIS; MACHADO, FRANCISCO B. C.; MATSIKA, SPIRIDOULA; DO MONTE, SILMAR A.; NACHTIGALLOVA, DANA; NIEMAN, REED; OPPEL, MARKUS; PARISH, CAROL A.; PLASSER, FELIX; SPADA, RENE F. K.; STAHLBERG, ERIC A.; VENTURA, ELIZETE; YARKONY, DAVID R.; ZHANG, ZHIYONG. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. Journal of Chemical Physics, v. 152, n. 13 APR 7 2020. Web of Science Citations: 0.
VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A. Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 245, n. 1 NOV 2019. Web of Science Citations: 0.
VICHIETTI, RAFAEL; SPADA, RENE F. K.; DA SILVA, ALBERICO B. F.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A. A Proposal for the Mechanism of the CH + CO2 Reaction. ACS OMEGA, v. 4, n. 18, p. 17843-17849, OCT 29 2019. Web of Science Citations: 0.
LAKSHMANAN, SANDHIYA; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HASE, WILLIAM L. Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the (CH2)-C-3 + O-3(2) Singlet and Triplet Potential Energy Surfaces. Journal of Physical Chemistry A, v. 123, n. 41, p. 8968-8975, OCT 17 2019. Web of Science Citations: 0.

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