Characterization of three U(Ⅲ) complexes by 12 DFT methods

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户：cellx

【摘要】

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【作者】

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Dongqi Wang Zhifang Chai Wanjian Ding Weihai Fang

【机构】

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Institute of High Energy Physics,Chinese Academy of Sciences,Beijing,100049

【出处】

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第十二届全国量子化学会议

【发表日期】

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2014年1期

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　　We report a comparative study on the characterization of three trivalent uranium complexes with twelve DFT methods,i.e.BP86,PBE,B3LYP,B3PW91,BHandHLYP,PBE0,X3LYP,CAM-B3LYP,TPSS,M06L,M06 and M06-2X,representing(meta-)GGA and hybrid(meta-)GGA levels of treatment of the molecular systems.MP2 method was used in single point calculations to provide an ab initio view of the electronic structure.Three model systems in experimental work[1] on the activation of CO2 and CS2 by a trivalent uranium complex(Tp*)2UCH2Ph were used.

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