| Texto completo | |
| Autor(es): |
Machado, Francisco B. C.
;
Resende, Stella Maris
;
Ornellas, Fernando R.
[3]
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Molecular Physics; v. 100, n. 6, p. 699-704, Mar. 2002. |
| Área do conhecimento: | Ciências Exatas e da Terra - Química |
| Assunto(s): | Estrutura molecular Espectroscopia Compostos de enxofre |
| Resumo | |
The 15 lowest lying doublet electronic states of the molecule SCI have been investigated theoretically at a high level of correlation treatment (MRCI). For the ground state (X 2II), spectroscopic constants were obtained from a set of eight vibrational intervals. This result extends our knowledge about this state beyond the experimentally known data that presently were derived from only two bands. Spin-orbit constants, transition probabilities and radiative lifetimes complement its spectroscopic characterization. For the excited electronic states, a global view of the doublet states is presented that can help us understand the scarcity of experimental data on electronic transitions for this system and also the difficulty of assigning the only two transitions so far recorded. Most of these states are repulsive, and for the few high lying bound ones, of Rydberg character, avoided crossings restrict the number of accessible vibrational states. Crossing by repulsive states and predissociation is also a factor that can prevent further emissions. Two new bound excited states, 2-delta and 2-Sigma, predicted in this study, are of direct relevance to an interpretation of the limited experimental data available on electronic transitions. (AU) | |
| Processo FAPESP: | 99/02962-5 - Estudo ab initio dos processos atmosféricos de decomposição dos radicais HS e OCS |
| Beneficiário: | Stella Maris Resende |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 00/08920-1 - Estrutura, cinética e espectroscopia de sistemas de relevância atmosférica e astroquímica |
| Beneficiário: | Fernando Rei Ornellas |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 95/09696-8 - Estudo teórico da espectroscopia e da ligação química de moléculas |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |