Thermodynamic stability in transition metal-containing dicationic diatomics: Examining the case of CrO2+

Autor(es)

dos Santos, Levi Goncalves ; Franzreb, Klaus ; Ornellas, Fernando R.

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 771, p. 5-pg., 2021-03-31.

Resumo

High-level ab initio calculations -state-averaged CASSCF/MRCI/aug-cc-pV5Z) -were carried out to construct potential energy curves for a manifold of electronic states of the dication CrO2+ covering regions from equilibrium to the dissociation limit, thus quantifying the energetics involved. The ground state (X (3)Sigma(-)), correlating diabatically to the channel Cr2++ O avoids a crossing at similar to 10 a(0) and dissociates into a channel located 21.47 kcal/mol above the molecular ground state zero-point energy, thus establishing the thermodynamic stability of CrO2+, a fact not a priori expected. Spectroscopic parameters and an analysis of the triple bond character in this species are reported. (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