Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)
文献类型：期刊论文
| 作者 | Li, YL; Xiong, XG; Liu, HT |
| 刊名 | NUCLEAR SCIENCE AND TECHNIQUES
 |
| 出版日期 | 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 |
| 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):—. |
入库方式： OAI收割
来源：上海应用物理研究所
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