Theoretical study for the electron affinities of negative ions with the MCDHF method

doi:10.1088/0953-4075/45/16/165004

	Theoretical study for the electron affinities of negative ions with the MCDHF method
	Li, Junqin 1,2; Zhao, Zilong 1,2; Andersson, Martin 1,2; Zhang, Xuemei 1,2; Chen, Chongyang 1,2
刊名	JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
	2012-08-28
卷号	45
ISSN号	0953-4075
DOI	10.1088/0953-4075/45/16/165004
文献子类	Article
英文摘要	Systematic theoretical calculations based on the multi-configuration Dirac-Hartree-Fock method have been carried out for the electron affinities of anions of the elements of group III (B, Al, Ga, In and Tl), group IV (C, Si, Ge, Sn and Pb), group V (N, P and As), group VI (O, S, Se, Te and Po) and group VII (F, Cl, Br, I and At) by studying the ground energies of neutral atoms and their corresponding negative ions. The differences between the calculated total energies of the neutral atom and its anion were used to obtain the electron affinities. We discuss in detail the effects of configuration interaction, investigate the importance of including different types of correlations and check the impact of the higher order relativistic corrections on electron affinities. Our calculated electron affinities are compared with experimental and other available theoretical results. The present studies are the first systematic studies of all these elements. We give the first theoretical values for the affinities of elements Se, Te, Po and At; thereinto, there is no experimental value for elements Po and At.
WOS关键词	MULTIREFERENCE CONFIGURATION-INTERACTION ; CROSS-SECTIONS ; PHOSPHORUS ; SI
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000307517900005
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/48939]
专题	中国科学院近代物理研究所
通讯作者	Li, Junqin
作者单位	1.Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China 2.Fudan Univ, Appl Ion Beam Phys Lab, Key Lab, Minist Educ, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Li, Junqin,Zhao, Zilong,Andersson, Martin,et al. Theoretical study for the electron affinities of negative ions with the MCDHF method[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS,2012,45.
APA	Li, Junqin,Zhao, Zilong,Andersson, Martin,Zhang, Xuemei,&Chen, Chongyang.(2012).Theoretical study for the electron affinities of negative ions with the MCDHF method.JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS,45.
MLA	Li, Junqin,et al."Theoretical study for the electron affinities of negative ions with the MCDHF method".JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 45(2012).