| Grant number: | 19/07671-4 |
| Support Opportunities: | Regular Research Grants |
| Start date: | September 01, 2019 |
| End date: | 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). São José dos Campos , SP, Brazil |
| City of the host institution: | São José dos Campos |
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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