DFT Analysis of neutral decomposition by-products in SF6-CO2 mixture

Considering the potential use of the SF
₆
-CO
₂
dielectric gas mixture in the electrical power industry, it is important to examine the by-products of this mixture taking into account the presence of impurities such as H
₂
O and O
₂
in the environment. In this study, molecular and toxic properties of the by-products of SF
₆
-CO
₂
gas mixture are examined in detail in the presence of H
₂
O. Depending on the Density Functional Theory (DFT), the ionization potential, electron affinity, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap characteristics of 13 decomposition products were investigated using combined two different basis sets, which are B3LYP/6-311 +G(d.p) and B3PW91/aug-ccpvtz. Molecular orbital properties of decomposition products are examined in order to provide information on the insulating properties of eight byproducts' (COF
₂
, SOF4, SF4, S
₂
F
₁₀
, S
₂
O
₂
F
₁₀
, S
₂
OF
₁₀
, S
₂
O3F
₆
, and HF) dielectric strengths are not found in the literature.