摘要
Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different reaction products is presented.We report a complete exploration of the potential energy surfaces by taking into consideration different spin states.In addition,the intermediate and transition states along the reaction paths are characterized.Total,partial,and overlap population density of state diagrams and analyses are also presented.Furthermore,the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function（ELF） and Mayer bond order.Infrared spectrum（IR） is obtained and further discussed based on the optimized geometries.
Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different reaction products is presented.We report a complete exploration of the potential energy surfaces by taking into consideration different spin states.In addition,the intermediate and transition states along the reaction paths are characterized.Total,partial,and overlap population density of state diagrams and analyses are also presented.Furthermore,the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function（ELF） and Mayer bond order.Infrared spectrum（IR） is obtained and further discussed based on the optimized geometries.
基金
Project supported by the National Natural Science Foundation of China(Grant Nos.21371160,21401173,and 11364023)
