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Chin. Phys. B, 2016, Vol. 25(6): 063102    DOI: 10.1088/1674-1056/25/6/063102

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

Qing-Qing Wang(王青青)1, Peng Li(李鹏)2, Tao Gao(高涛)1, Hong-Yan Wang(王红艳)3, Bing-Yun Ao(敖冰云)4
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 College of Physics and Electronic Engineering, Shanxi University, Taiyuan 030006, China;
3 School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China;
4 Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9071-35, Jiangyou 621907, China

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.

Keywords:  reaction mechanism      Mayer bond order      electron localization function      density of states  
Received:  29 December 2015      Revised:  16 February 2016      Accepted manuscript online: 
PACS:  31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding)  
  33.20.Ea (Infrared spectra) (Electronic structure and bonding characteristics)  

Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160, 21401173, and 11364023).

Corresponding Authors:  Tao Gao     E-mail:

Cite this article: 

Qing-Qing Wang(王青青), Peng Li(李鹏), Tao Gao(高涛), Hong-Yan Wang(王红艳), Bing-Yun Ao(敖冰云) Density function theoretical study on the complex involved in Th atom-activated C-C bond in C2H6 2016 Chin. Phys. B 25 063102

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