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

Geometric structures and potential energy profiles for the reaction of Th + C₂H₆, computed at the B3LYP/SDD and PW91/SDD (in parentheses) levels of theory.