Magnetic coupling interaction under different spin multiplets in neutral   manganese dimer: CASPT2 theoretical investigation

doi:10.1016/j.cplett.2004.02.057

CORC > 北京大学 > 化学与分子工程学院

	Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation
	Wang, BW ; Chen, ZD
刊名	化学物理学快报
	2004
关键词	TRANSITION-METAL DIATOMICS MULTIREFERENCE PERTURBATION-THEORY DENSITY-FUNCTIONAL THEORY RARE-GAS MATRICES ELECTRONIC-STRUCTURE MN CLUSTERS MOLECULE ENERGY MN-2+ CRMN
DOI	10.1016/j.cplett.2004.02.057
英文摘要	In order to theoretically study on the magnetic coupling interaction in the Mn-Mn dimer, quantum chemical calculations on the equilibrium Mn-Mn distance R-e, total energy E-T, binding energies B-c and exchange interaction energies E(S) under different spin multiplets were performed at CASPT2 level of theory. It is found that the calculated R-c, E-T, and B-c values are correlated with the spin multiplet, and with increasing the total spin S, R-c increases, but E-T and B-c exhibit a decrease trend. The exchange interaction energies E(S) deviate significantly from the 'Lande interval rule'. This unusual magnetic phenomenon is primarily attributed to the biquadratic j(S-a . S-b)(2) term contribution in spin Hamiltonian for the Mn-Mn dimer. (C) 2004 Elsevier B.V. All rights reserved.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 35; ARTICLE; 4-6; 395-399; 387
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/255340]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, BW,Chen, ZD. Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation[J]. 化学物理学快报,2004.
APA	Wang, BW,&Chen, ZD.(2004).Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation.化学物理学快报.
MLA	Wang, BW,et al."Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation".化学物理学快报 (2004).