Magnetic coupling interaction for mixed transition metal dimer: Ab   initio MRCI(SD)+Q investigation on CrCu

doi:10.1016/j.cplett.2006.12.037

CORC > 北京大学 > 化学与分子工程学院

	Magnetic coupling interaction for mixed transition metal dimer: Ab initio MRCI(SD)+Q investigation on CrCu
	Wang, Mingwei ; Wang, Bingwu ; Chen, Zhida
刊名	化学物理学快报
	2007
关键词	ELECTRON-SPIN-RESONANCE BASIS-SETS CUH MOLECULES ATOMS
DOI	10.1016/j.cplett.2006.12.037
英文摘要	Ab initio calculations on the potential energy curves and electronic structures of the ground and low-lying electronic states for the mixed transition metal dimer CrCu have been carried out by using the internally contracted multireference singles and doubles configuration interaction method MRCI(SD) + Q. The spectroscopic constants of the selected electronic states were obtained. The results are presented supporting the (6)Sigma(+) ground state, by contrast to the assigned ground state (4)Sigma in ESR of CrCu. The electronic structures of the ground state and the low-lying states are multireference in character, and the ground state (6)Sigma(+) is mainly dominated by strong intra-atomic d-d exchange interactions on the atom Cr. (c) 2006 Elsevier B.V. All rights reserved.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 0; ARTICLE; 1-3; 5-9; 435
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/250319]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Mingwei,Wang, Bingwu,Chen, Zhida. Magnetic coupling interaction for mixed transition metal dimer: Ab initio MRCI(SD)+Q investigation on CrCu[J]. 化学物理学快报,2007.
APA	Wang, Mingwei,Wang, Bingwu,&Chen, Zhida.(2007).Magnetic coupling interaction for mixed transition metal dimer: Ab initio MRCI(SD)+Q investigation on CrCu.化学物理学快报.
MLA	Wang, Mingwei,et al."Magnetic coupling interaction for mixed transition metal dimer: Ab initio MRCI(SD)+Q investigation on CrCu".化学物理学快报 (2007).