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

Author(s)

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

Affiliation

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

• Document type: Journal article
• Source: Chemical Physics Letters; v. 754, SEP 2020.
• Web of Science Citations: 0

Abstract

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)

• FAPESP's process: 18/14845-6 - Diatomic dications containing transition metals: electronic structure, spectroscopy, thermochemistry, and reactivity
• Grantee: João Gabriel Farias Romeu
• Support type: Scholarships in Brazil - Doctorate (Direct)
• 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 type: Regular Research Grants