DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical
{{output}}
A density functional theory (DFT) study was performed to explore the reaction mechanisms of CO2-containing systems(CO2,HCO3-,H2CO3) with hydroxyl radical using UM06-2X/aug-cc-pVTZ for geometry optimization and UCCSD(T)-F12/cc-pVDZ-F12 for electronic energies, ... ...
