Electronic properties of rhenium, osmium and iridium dimers by density functional methods

	Electronic properties of rhenium, osmium and iridium dimers by density functional methods
其他题名	论文其他题名
	Wu Z. J.; Han B.; Dai Z. W.; Jin P. C.
	2005
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	403 期号:4—6 页码:367-371
摘要	Bond distance, vibrational frequency and dissociation energy of Re-2, Os-2 and Ir-2 were studied by density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86 and PBE1PBE. Spin multiplicity 7 is the ground state for Os-2, 5 for Ir-2. For Re-2, the ground state spin multiplicity is sensitive to the density functionals. Spin multiplicity 5 is the ground state for B3LYP, B3PW91, B3P86, and PBE1PBE, while triplet state is the ground state for BLYP, BP86, and BHLYP. The calculated bond distances are less sensitive to the methods used, while it is not true for vibrational frequencies and dissociation energies. (C) 2005 Elsevier B.V. All rights reserved.
收录类别	SCI ; EI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/26812
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Wu Z. J.,Han B.,Dai Z. W.,et al. Electronic properties of rhenium, osmium and iridium dimers by density functional methods[J]. Chemical Physics Letters,2005,403(4—6):367-371.
APA	Wu Z. J.,Han B.,Dai Z. W.,&Jin P. C..(2005).Electronic properties of rhenium, osmium and iridium dimers by density functional methods.Chemical Physics Letters,403(4—6),367-371.
MLA	Wu Z. J.,et al."Electronic properties of rhenium, osmium and iridium dimers by density functional methods".Chemical Physics Letters 403.4—6(2005):367-371.

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