Density function theoretical study on the complex involved in Th atom-activated C

Density function theoretical study on the complex involved in Th atom-activated C–C bond in C₂H₆

Wang Qing-Qing¹, Li Peng², Gao Tao^{1, †,}, Wang Hong-Yan³, Ao Bing-Yun⁴

IRC energies and Mayer bond orders along the reaction coordinates, calculated at the B3LYP/SDD (above) and PW91/SDD (below) levels. Solid curves are for the energy, and dashed lines are for the Mayer bond order (the vertical axes represent the total energy/Hartree (right) and Mayer bond order (left), respectively).