Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+

Autor(es)

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

Afiliação do(s) autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 754, SEP 2020.
• Citações Web of Science: 0

Resumo

Electronic states of ScS2+ were characterized by the SA-CASSCF-MRCI+Q/cc-pV5Z approach with the ground state thermodynamically stable. Low-lying excited electronic states turned out to be bound, all resulting from avoided crossings of states correlating diabatically to Sc2+ + S and those dissociating into Sc+ + S+. Although metastable, they have high and broad barriers and should be long-lived. Spectroscopic parameters, dipole moments and vibrationally averaged dipole moments calculated and the polarity of the states quantified. Transition moments and transition probabilities allow one to better identify transitions more easily accessible experimentally. Ion-dipole induced interactions and covalent bonding account for their stability. (AU)

• Processo FAPESP: 18/14845-6 - Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade
• Beneficiário: João Gabriel Farias Romeu
• Modalidade de apoio: Bolsas no Brasil - Doutorado Direto
• 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