期刊
CHEMICAL PHYSICS LETTERS
卷 519-20, 期 -, 页码 134-140出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.11.025
关键词
-
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) [23550016]
- Grants-in-Aid for Scientific Research [23350064, 24000018, 23550016] Funding Source: KAKEN
We assessed the applicability and basis set dependency of the B3LYP functional to investigate magnetic interactions of Mn complexes. For the purpose, we constructed a test set consisting of 16 Mn complexes with various oxidation states and structural motifs. The B3LYP results correctly reproduced magnetism and magneto-redox correlation of the standard mu-oxo motifs with superexchange paths, while it does not work for weak magnetic complexes. We also showed that a modest basis set yields results similar to those of triple-zeta plus diffuse-and-polarization functions. This basis set is expected to be a standard basis set for investigating magnetism of manganese complexes. (C) 2011 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据