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	The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-
	Cao, Z ; Wu, W ; Wu W(吴玮) ; Zhang, Q ; Zhang QE(张乾二)
	1999-12-20
关键词	FeO4 and FeO4- structure and molecular bonding DFT and MO calculation
英文摘要	The structures, vibrational frequencies and molecular bonding of FeO4 and FeO4- species with different spin states have been investigated by the hybrid DFT, ab initio Hartree-Fock and post-Hartree-Fock molecular orbital methodologies. For FeO4- the properties of the ground state strongly depend on the level of the calculation. The quasi-tetrahedron FeO4- (B-2(1)) was predicted to be the lowest by DFT and MP4(SDQ) calculations, while the doubler (O-2)FeO4- ((2)A(2)) was found to be the lowest at CISD/B3P86 and CCSD/B3P86 levels. The ground state of neutral FeO4 species is the singlet (O-2)FeO2 ((1)A(1)) at B3P86 and CISD/B3P86 levels of theory. Most of the strong bands for the isomers of FeO4 and FeO4- appear at about 1000 cm(-1). The molecular bondings in FeO4 and FeO4- species containing cyclic Fe(O-2) subunits, bring about a net charge transfer from Fe and the bonding pi orbital into anti-bonding pi orbital of O-2 which activate the O-O bond in coordinated O-2. Larger O-O bond lengths in the cyclic Fe(O-2) subunits than in the isolated O-2 and O-2 were observed. (C) 1999 Elsevier Science B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1016/S0166-1280(99)00051-2]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Cao, Z,Wu, W,Wu W,et al. The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-[J],1999.
APA	Cao, Z,Wu, W,吴玮,Zhang, Q,&张乾二.(1999).The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-..
MLA	Cao, Z,et al."The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-".(1999).

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