Density functional studies of diatomic LaO to LuO

	Density functional studies of diatomic LaO to LuO
	Wu ZJ ; Guan W ; Meng J ; Su ZM
刊名	journal of cluster science
	2007
卷号	18 期号:2 页码:444-458
关键词	STARK-EFFECT MEASUREMENT LYING ELECTRONIC STATES LANTHANIDE METAL ATOMS RARE-EARTH-ELEMENTS DIPOLE-MOMENTS BASIS-SETS INTERMEDIATE NEGLECT LASER SPECTROSCOPY SAMARIUM MONOXIDE REACTION-PRODUCTS
ISSN号	1040-7278
通讯作者	wu zj
中文摘要	bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies and dipole moments of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. ground electronic state was assigned for each molecule. the bonding patterns were analyzed and compared with both the available data and across the series. it was found that besides ionic component, covalent bonds are formed between the metal s, d and f orbitals and oxygen p orbitals. contrary to the well known lanthanide contraction, the bond distance is not regular from lao to luo for both neutral and charged molecules. an obvious population at 5d orbital was observed through the lanthanide series. 4f electrons also participate the chemical bonding for ceo to ndo and tbo to tmo. for euo, gdo, ybo and luo, 4f electrons tend to be localized. the spin multiplicity is regular for neutral and charged molecules. the spin multiplicity of the charged molecules can be obtained by -1 (or +1 for tbo+, dyo+, ybo- and ybo+) compared with the corresponding neutral molecules.
收录类别	SCI
语种	英语
WOS记录号	WOS:000248171500010
公开日期	2010-07-13
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/13371]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Wu ZJ,Guan W,Meng J,et al. Density functional studies of diatomic LaO to LuO[J]. journal of cluster science,2007,18(2):444-458.
APA	Wu ZJ,Guan W,Meng J,&Su ZM.(2007).Density functional studies of diatomic LaO to LuO.journal of cluster science,18(2),444-458.
MLA	Wu ZJ,et al."Density functional studies of diatomic LaO to LuO".journal of cluster science 18.2(2007):444-458.