| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, Av Prof Lineu Prates 748, BR-05508000 Sao Paulo, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1158, p. 29-35, JUN 15 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
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) | |
| FAPESP's process: | 18/06591-4 - Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase |
| Grantee: | Fernando Rei Ornellas |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 16/04698-0 - Electronic structure and spectroscopic properties of scandium monosulfide, SCs |
| Grantee: | João Gabriel Farias Romeu |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |