Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States

doi:10.1021/acs.jpca.0c01707

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

	Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States
	Xiong, XG ; Liu, HT
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2020
卷号	124 期号:23 页码:4712-4719
关键词	CORRELATED MOLECULAR CALCULATIONS ORDER REGULAR APPROXIMATION NATURAL RESONANCE THEORY GAUSSIAN-BASIS SETS GOLD CHEMISTRY VALENCE INDEXES ELECTRONIC-STRUCTURE STATISTICAL AVERAGE PERTURBATION-THEORY BOND ORDER
ISSN号	1089-5639
DOI	10.1021/acs.jpca.0c01707
文献子类	期刊论文
英文摘要	We report a study of the electronic structures and chemical bonding of gaseous [HAuCN](-) and the corresponding neutral molecule using photoelectron spectroscopy and relativistic quantum chemistry calculations. The electron affinity of the neutral HAuCN is reported to be 4.75 eV for the first time. The low-lying excited states of neutral molecule are observed and assigned according to the calculations utilizing a sophisticated electron correlation method incorporating both the scalar and spin-orbit relativistic effects. Our theoretical calculations suggest the geometry will be distorted from linear structure to the bent during the process of detaching one electron from the anion. Various chemical bonding analyses based on theoretical calculations have been performed for the titled complexes, and the apparent covalent natures of interactions between gold and the studied ligands have been verified.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/32706]
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.Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
推荐引用方式 GB/T 7714	Xiong, XG,Liu, HT. Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2020,124(23):4712-4719.
APA	Xiong, XG,&Liu, HT.(2020).Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States.JOURNAL OF PHYSICAL CHEMISTRY A,124(23),4712-4719.
MLA	Xiong, XG,et al."Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States".JOURNAL OF PHYSICAL CHEMISTRY A 124.23(2020):4712-4719.