Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)

doi:10.1007/s41365-019-0598-y

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)
	Li, YL ; Xiong, XG ; Liu, HT
刊名	NUCLEAR SCIENCE AND TECHNIQUES
	2019
卷号	30 期号:5 页码:—
关键词	SMALL-CORE PSEUDOPOTENTIALS MATRIX INFRARED-SPECTRA ELECTRONIC-STRUCTURE SOLID ARGON ACTINIDE THORIUM SPECTROSCOPY LANTHANIDE COVALENCY ATOMS
ISSN号	1001-8042
DOI	10.1007/s41365-019-0598-y
文献子类	期刊论文
英文摘要	Analyses of chemical bonding and geometric structures in species with chalcogen elements EThF2 (E=O, S, Se, Te) are performed by the density functional theory. Kohn-Sham molecular orbitals and Th-E bond lengths of these species both indicate multiple bond character for the terminal chalcogen complexes. This is also confirmed by natural bond orbital analyses using the one-electron density matrix generated by relativistic density functional calculations. Theoretical analyses indicate that electron donation from E to Th increases down the chalcogen group (O
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/31869]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China; 3.Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Peoples R China
推荐引用方式 GB/T 7714	Li, YL,Xiong, XG,Liu, HT. Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)[J]. NUCLEAR SCIENCE AND TECHNIQUES,2019,30(5):—.
APA	Li, YL,Xiong, XG,&Liu, HT.(2019).Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te).NUCLEAR SCIENCE AND TECHNIQUES,30(5),—.
MLA	Li, YL,et al."Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)".NUCLEAR SCIENCE AND TECHNIQUES 30.5(2019):—.