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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: A theoretical contribution

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Autor(es):
Farias Romeu, Joao Gabriel [1] ; Ornellas, Fernando R. [1]
Número total de Autores: 2
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, Av Prof Lineu Prates 748, BR-05508000 Sao Paulo, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1158, p. 29-35, JUN 15 2019.
Citações Web of Science: 0
Resumo

High-level CASSCF/MRCI calculations with cc-pV5Z basis sets were employed to characterize a manifold of electronic states of the monosulfide cation ScS+ correlating with the three-lowest dissociation channels. The global energetic picture provided by the potential energy curves makes evident a region, especially above 35,000 cm(-1), of high density of electronic states that presents a challenge for both experimentalists and computational chemists to assign properly the electronic transitions. For the lowest-lying singlet and triplet states, a whole set of spectroscopic parameters are provided. Additionally, data on dipole moment functions, transition dipole moment functions, radiative transition probabilities and lifetimes are also evaluated for a subset of singlet states, namely, X (1)Sigma(+), B (1)Pi, C (1)Pi, G (1)Sigma(+), H (1)Pi, I (1)Pi, and J (1)Sigma(+), for which we identified favorable transitions to be investigated experimentally. Our results are sufficiently accurate and reliable to guide and motivate spectroscopists to investigate further this species. (AU)

Processo FAPESP: 18/06591-4 - Estudos espectroscópicos de sistemas diatômicos neutros e íons e de reações moleculares entre dicátions e moléculas e átomos na fase gasosa
Beneficiário:Fernando Rei Ornellas
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 16/04698-0 - Estrutura eletrônica e propriedades espectroscópicas do monossulfeto de escândio, SCs
Beneficiário:João Gabriel Farias Romeu
Linha de fomento: Bolsas no Brasil - Iniciação Científica