Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI+

Autor(es)

de Melo, Gabriel Fernando ^[1] ; Ornellas, Fernando R. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Canadian Journal of Chemistry; v. 98, n. 12, p. 806-813, DEC 2020.
• Citações Web of Science: 0

Resumo

A manifold of singlet, triplet, and quintet electronic states of the sulfur monoiodide cation (SI+) correlating with the two lowest-lying dissociation channels is characterized theoretically at a high level of theoretical treatment (SA-CASSCP(MRCI+Q/aug-cc-pV5Z) for the first time. Potential energy curves, also including the effect of spin-orbit couplings, are constructed and the associated spectroscopic parameters and dissociation energies determined. As to the molecular polarity, we computed the dipole moment as a function of the internuclear distance and the associated vibrationally averaged dipole moments. Transition dipole moment functions were also constructed, and transition probabilities, as expressed by the Einstein coefficients for spontaneous emission, were evaluated for selected pairs of states that we identify as more easily accessible to experimental investigation. An analysis of the bonding in this system is also presented. Together with previous studies on neutral and cationic sulfur-monohalides, one has a comprehensive view of this series of molecules. (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
• Modalidade de apoio: Auxílio à Pesquisa - Regular