Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations

doi:10.1021/acs.jpca.6b11554

	Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations
	Su, Jing 1; Xie, Hua 2; Fei, Zejie 1; Liu, Hongtao 1; Tang, Zichao 3; Li, Yanli 1; Zou, Jinghan 2; Xiong, Xiao-Gen 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2017-03-16
卷号	121 期号:10 页码:2108-2113
ISSN号	1089-5639
DOI	10.1021/acs.jpca.6b11554
文献子类	Article
英文摘要	Because of renewed research on thorium-based molten salt reactors, there is growing demand and interest in enhancing the knowledge of thorium chemistry both experimentally and theoretically. Compared with uranium, thorium has few chemical studies reported up to the present. Here we report the vibrationally resolved photoelectron imaging of the thorium monoxide anion. The electron affinity of ThO is first reported to be 0.707 +/- 0.020 eV. Vibrational frequencies of the ThO molecule and its anion are determined from Franck Condon simulation. Spectroscopic evidence is obtained for the two-electron transition in ThO-, indicating the strong electron correlation among the (7s sigma)(2)(6d delta)(1) electrons in ThO- and the (7s sigma)(2) electrons in ThO. These findings are explained by using quantum-chemical calculations including spin orbit coupling, and the chemical bonding of gaseous ThO molecules is analyzed. The present work will enrich our understanding of bonding capacities with the 6d valence shell.
WOS关键词	MULTIREFERENCE PERTURBATION-THEORY ; INFRARED-SPECTRA ; ROTATIONAL ANALYSIS ; BAND SYSTEMS ; EXCITED-STATES ; WAVE-FUNCTIONS ; BASIS-SETS ; UO2 ; CHEMISTRY ; ELEMENTS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000396969400005
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169386]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Liu, Hongtao; Tang, Zichao; Xiong, Xiao-Gen
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
推荐引用方式 GB/T 7714	Su, Jing,Xie, Hua,Fei, Zejie,et al. Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(10):2108-2113.
APA	Su, Jing.,Xie, Hua.,Fei, Zejie.,Liu, Hongtao.,Tang, Zichao.,...&Xiong, Xiao-Gen.(2017).Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY A,121(10),2108-2113.
MLA	Su, Jing,et al."Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY A 121.10(2017):2108-2113.