| Full text | |
| Author(s): |
Fernandes, Gabriel F. S.
[1]
;
Pontes, Marcelo A. P.
[1]
;
de Oliveira, Marcos H.
[1, 2]
;
Ferrao, Luiz F. A.
[1]
;
Machado, Francisco B. C.
[1]
Total Authors: 5
|
| Affiliation: | [1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[2] Inst Fed Educ Ciencia & Tecnol Paran, BR-80230150 Curitiba, PR - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Chemical Physics Letters; v. 687, p. 171-177, NOV 1 2017. |
| Web of Science Citations: | 1 |
| Abstract | |
The electronic states correlated to the first dissociation channel, around 25,500 cm(-1), of the AlC and GaC molecules have been investigated by CASSCF/MRCI methodology with aug-cc-pV5Z basis set. Our work focused on the accurate description of the potential energy curves, dissociation energies, transition moment functions, radiative lifetimes, dipole moments and molecular constants. The B-4 Sigma electronic state has been previously detected for AlC molecule and it is probably not detectable in GaC molecule due to the predissociative character which affects all its vibrational levels. The characterization of the GaC low-lying electronic states were carried out for the first time. (C) 2017 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 |