Ab initio multireference configuration-interaction theoretical study on   the low-lying spin states in binuclear transition-metal complex:   Magnetic exchange of [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and   [Cl3FeOFeCl3](2-)

doi:10.1063/1.1899145

CORC > 北京大学 > 化学与分子工程学院

	Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and [Cl3FeOFeCl3](2-)
	Wang, BW ; Wei, HY ; Wang, MW ; Chen, ZD
刊名	journal of chemical physics
	2005
关键词	DENSITY-FUNCTIONAL THEORY GENERALIZED GRADIENT APPROXIMATION EFFECTIVE CORE POTENTIALS BROKEN-SYMMETRY APPROACH PERTURBATION-THEORY CORRELATION-ENERGY MOLECULAR CALCULATIONS POPULATION ANALYSIS COUPLING-CONSTANTS WAVE-FUNCTIONS
DOI	10.1063/1.1899145
英文摘要	The magnetic exchange interaction behavior and energy spectrum of low-lying spin states are investigated by using ab initio multireference configuration-interaction method for the representative binuclear transition-metal complexes [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and [Cl3FeOFeCl3](2-). Our calculations for the nonmodeling real title complexes found that under the appropriate basis sets and active space, ab initio method at multireference configuration-interaction level of theory is able to give accurate energy spectrum of low-lying spin states within reachable computation demand nowadays and the deviation of magnetic exchange interaction to Lande interval rule can be described by the biquadratic correction in terms of Heisenberg spin Hamiltonian. As a methodology comparison, density-functional theory combined with broken-symmetry approach provides an alternative yet efficient approach to produce accurate numerical results, but there are dependences on the particular chosen exchange-correlation functionals and system dependent. The spin population analyses at complete active space self-consistent-field level of the theory provide an instructively understanding and prediction for the magnetic interaction mechanism.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 16; ARTICLE; 20; 204310; 122
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/199688]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, BW,Wei, HY,Wang, MW,et al. Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and [Cl3FeOFeCl3](2-)[J]. journal of chemical physics,2005.
APA	Wang, BW,Wei, HY,Wang, MW,&Chen, ZD.(2005).Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and [Cl3FeOFeCl3](2-).journal of chemical physics.
MLA	Wang, BW,et al."Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [(NH3)(5)Cr(mu-OH)Cr(NH3)(5)](5+) and [Cl3FeOFeCl3](2-)".journal of chemical physics (2005).