期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 444, 期 -, 页码 369-375出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2007.03.048
关键词
actinide molecules; DFT; electronic structure; covalency; separation
The geometric and electronic structures of the title complexes have been studied using gradient corrected density functional theory. Excellent agreement is observed between computed r(M-E) and experimental values in analogous Pr-i complexes. Natural charge analysis indicates that the M-E bond becomes less ionic in the order O > S > S > Te, and that this decrease is largest for U and smallest for La. Natural and Mulliken overlap populations suggest increasing M-E covalency as group 16 is descended, and also in the order La < Pu < U for a given chalcogen. Increased covalency down group 16 arises from increased metal d (and s) participation in the bonding, while that from La to Pu and U stems from larger 5f orbital involvement compared with 4f. (c) 2007 Elsevier B.V. All rights reserved.
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