Promising density functional theory methods for predicting the structures of uranyl complexes-Reference-Cited by-同舟云学术

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

Published:2014 Issue:91 Volume:4 Page:50261-50270
ISSN:2046-2069
Container-title:RSC Adv.
language:en
Short-container-title:RSC Adv.

Author:

Yu Hai-Zhu¹²³,Li Can¹²³,Chen Bai-Hua⁴⁵⁶,Yang Chu-Ting⁴⁵⁶,Wang Dongrui¹²³,Fu Yao⁷⁸⁹,Hu Sheng⁴⁵⁶,Dang Zhimin¹²³

Affiliation:

1. Department of Polymer Science and Engineering

2. University of Science and Technology Beijing

3. Beijing 100083, China

4. Institute of Nuclear Physics and Chemistry

5. CAEP

6. Mianyang, China

7. Department of Chemistry

8. University of Science and Technology of China

9. Hefei 230026, China

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 meta-GGA functional of BB1K and the range-seperated LC-BLYP functional are fairly good (even better than the popular B3LYP method).

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/RA/C4RA08264H

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