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	Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)
	Hong, GY ; Dolg, M ; Li, LM
	2000
关键词	pseudopotentials density functionals benzene complexes ENERGY-ADJUSTED PSEUDOPOTENTIALS RARE-EARTH ELEMENTS ELECTRONIC-STRUCTURE ZEROVALENT LANTHANIDE POLYATOMIC-MOLECULES BONDING ENERGETICS APPROXIMATION ATOMS HAMILTONIANS CHEMISTRY
英文摘要	The electronic and molecular structures of selected zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, YI Zr, La, Lu, Hf,Th,U) were investigated at the scalar-relativistic level with an all-electron density functional method (DET) using the zero-order regular approximation Hamiltonian (ZORA) and with energy-consistent ab initio pseudopotentials (PP) at the coupled-cluster level [CCSD(T)]. The results obtained with both methods consistently support the earlier conclusion about the thermochemical stability of Th and U bis-eta(6)-benzene sandwich complexes and their derivatives. A comparison of energetic and geometric parameters demonstrates that the ZORA DFT approach is a promising alternative tool to, e.g., PP CCSD(T) for investigating theoretically the organometallic chemistry of d and f elements. (C) 2000 John Wiley & Sons, Inc.; Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical; SCI(E); CPCI-S(ISTP); 26
语种	英语
DOI标识	10.1002/1097-461X(2000)80:2<201::AID-QUA14>3.3.CO;2-Z
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/213208]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hong, GY,Dolg, M,Li, LM. Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U). 2000-01-01.

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