| Full text | |
| Author(s): |
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]
Total Authors: 5
|
| Affiliation: | [1] Inst Tecnol Aeronaut, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 233, JUN 5 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
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) | |
| FAPESP's process: | 17/07707-3 - Excited states and biradicalar nature of poliacenes and periacenes |
| Grantee: | Francisco Bolivar Correto Machado |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 19/03729-8 - Theoretical and experimental development of energetic materials applied to chemical propulsion |
| Grantee: | Luiz Fernando de Araújo Ferrão |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 18/22669-3 - Electronic Structural Engineering in the design of catalysts applied to hybrid propulsion rocket engines |
| Grantee: | Gabriel Freire Sanzovo Fernandes |
| Support Opportunities: | Scholarships in Brazil - Doctorate |