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Li, Yan-Li; Xiong, Xiao-Gen; Liu, Hong-Tao, E-mail: liuhongtao@sinap.ac.cn2019
AbstractAbstract
[en] Analyses of chemical bonding and geometric structures in species with chalcogen elements EThF2 (E = O, S, Se, Te) are performed by the density functional theory. Kohn–Sham molecular orbitals and Th–E bond lengths of these species both indicate multiple bond character for the terminal chalcogen complexes. This is also confirmed by natural bond orbital analyses using the one-electron density matrix generated by relativistic density functional calculations. Theoretical analyses indicate that electron donation from E to Th increases down the chalcogen group (O < S < Se < Te). These molecules can serve as examples of multiple bonding between actinide elements and selenium or tellurium.
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Copyright (c) 2019 China Science Publishing & Media Ltd. (Science Press), Shanghai Institute of Applied Physics, the Chinese Academy of Sciences, Chinese Nuclear Society and Springer Nature Singapore Pte Ltd.; Country of input: International Atomic Energy Agency (IAEA)
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