| Texto completo | |
| Autor(es): |
Fernandes, Gabriel F. S.
[1]
;
Pontes, Marcelo A. P.
[1]
;
Faria, Jr., Ulisses J.
[1]
;
Machado, Francisco B. C.
[1]
;
Ferrao, Luiz F. A.
[1]
Número total de Autores: 5
|
| Afiliação do(s) autor(es): | [1] Inst Tecnol Aeronaut, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Número total de Afiliações: 1
|
| Tipo de documento: | Artigo Científico |
| Fonte: | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 233, JUN 5 2020. |
| Citações Web of Science: | 0 |
| Resumo | |
Ultracold environments composed by atoms or molecules offer an opportunity to study chemical reactions at the quantum-state level, for simulation of solid-state systems, as qubits in quantum computing, and for test fundamental symmetries. Those ultracold conditions formed by molecules can be obtained from cryogenic buffer gas, via supersonic expansion, followed by deceleration or from the laser cooling process. Diatomic alkaline earth monofluoride molecules have been shown as great candidates for the laser cooling process. In this sense, the present work focuses on the characterization of the low-lying doublet electronic states correlated to the first dissociation channel of the alkaline earth monofluorides diatomic molecules MF (M = Be. Mg and Ca). The developed state-of-the-art methodology was based on a qualitative analysis of the diatomic electronic structure, employing a hypothetical potential energy curve or by a simple molecular orbital diagram combined with bond order analysis. The potential energy curves, excitation and dissociation energies, and various sets of spectroscopic parameters were calculated by the MRCl/cc-pV5Z methodology. Transition probabilities for emission and radiative lifetimes among the characterized electronic states were also calculated for the (A)(2) Pi -> (X)(2)Sigma(+) electronic transition. Comparing the spectroscopy properties, we were able to indicate the CaF molecule as the best candidate molecule for laser cooling devices among the studied molecules. (C) 2020 Elsevier B.V. All rights reserved. (AU) | |
| Processo FAPESP: | 17/07707-3 - Estados excitados e natureza poliradicalar de poliacenos e periacenos |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 19/03729-8 - Desenvolvimento teórico-experimental de materiais energéticos aplicados à propulsão química |
| Beneficiário: | Luiz Fernando de Araújo Ferrão |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 18/22669-3 - Engenharia de Estrutura Eletrônica no design de catalisadores aplicados em motores-foguete a propulsão híbrida |
| Beneficiário: | Gabriel Freire Sanzovo Fernandes |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |