Article

Promising density functional theory methods for predicting the structures of uranyl complexes

Haizhu YuBeijing 100083, ChinaCan LiBeijing 100083, ChinaBaihua ChenCAEPChu‐Ting YangCAEPDongrui WangBeijing 100083, ChinaYao FuDepartment of ChemistrySheng HuCAEPZhi‐Min DangBeijing 100083, China

RSC Advancesjournal2014en

ABI

Abstract

By examining the overall accuracy of different theoretical methods in predicting the U–X bond distances (of a series uranyl complexes), we found that both the global-hybrid <italic>meta</italic>-GGA functional of BB1K and the range-seperated LC-BLYP functional are fairly good (even better than the popular B3LYP method).

Topics

Radioactive element chemistry and processing Chemical Thermodynamics and Molecular Structure Lanthanide and Transition Metal Complexes

Identifiers

DOI: 10.1039/c4ra08264h

Citations and references

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