Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States
文献类型：期刊论文
| 作者 | Xiong, XG; Liu, HT |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：上海应用物理研究所
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