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

Autor(es)

Farias Romeu, Joao Gabriel ^[1] ; Ornellas, Fernando R. ^[1]

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

• 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