Theoretical study of molecules in astrophysical environments

• Grant number: 19/07671-4
• Support Opportunities: Regular Research Grants
• Duration: September 01, 2019 - August 31, 2021
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Rene Felipe Keidel Spada
• Grantee: Rene Felipe Keidel Spada
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

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)

Scientific publications

(12)

(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)

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. (19/07671-4, 17/07707-3)

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; et al. 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. (19/07671-4, 17/50157-4)

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. (19/07671-4, 17/07707-3, 14/23714-1, 18/05691-5, 10/18743-1)

VIEIRA, ISABELA S.; FREIRE, PAULO T. C.; SPADA, RENE F. K.. Thermochemical and kinetics investigation of the CH2CN + CN system leading to NCCH2CN. Chemical Physics Letters, v. 815, p. 7-pg., 2023-02-15. (19/07671-4)

RODRIGUES, AUGUSTO R.; BELCHER, LACHLAN T.; SPADA, RENE F. K.. Thermochemical and kinetic investigation of the hydrazine borane as an alternative to hydrazine: The N2H4BH3+H reactional system. Chemical Physics Letters, v. 828, p. 8-pg., 2023-10-01. (19/07671-4)

VICHIETTI, RAFAEL M.; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H-2 rich environment. Journal of Molecular Modeling, v. 28, n. 8, p. 9-pg., 2022-08-01. (18/05691-5, 14/23714-1, 19/25105-6, 10/18743-1, 19/07671-4)

FRANCO, MAURICIO P.; CARVALHO, BEATRIZ B.; RIBEIRO, MARCOS A.; SPADA, RENE F. K.. Evaluation of N-binding through N1, N2 or N3 of 4-R-1,2,3-Triazolate to [CuCO](+) Complexes. CHEMISTRYSELECT, v. 7, n. 10, p. 5-pg., 2022-03-15. (19/07671-4)

SPADA, RENE F. K.; FRANCO, MAURICIO P.; NIEMAN, REED; AQUINO, ADELIA J. A.; SHEPARD, RON; PLASSER, FELIX; LISCHKA, HANS. Spin-density calculation via the graphical unitary group approach. Molecular Physics, v. N/A, p. 17-pg., 2022-06-24. (19/07671-4)

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. (19/07671-4, 18/05691-5, 14/23714-1)

ALVES, ESDRAS; FRANCO, MAURICIO P.; PILLING, SERGIO; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction. Journal of Molecular Modeling, v. 27, n. 9, SEP 2021. (19/25105-6, 19/07671-4)

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. (19/25105-6, 19/07671-4, 14/23714-1, 18/05691-5)

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. (19/07671-4, 17/07707-3, 10/18743-1, 18/05691-5, 14/23714-1)