ShanghaiTech University Knowledge Management System
| Structural and electronic properties of actinides fluorides: a density functional study | |
| 2012 | |
| 会议录名称 | ATALANTE 2012 INTERNATIONAL CONFERENCE ON NUCLEAR CHEMISTRY FOR SUSTAINABLE FUEL CYCLES
 |
| ISSN | 1876-6196 |
| 卷号 | 7 |
| 页码 | 460-465 |
| 发表状态 | 已发表 |
| DOI | 10.1016/j.proche.2012.10.070 |
| 摘要 | Using local density approximation and generalized gradient approximation functions, we carried out relativistic density functional studies on the molecular structure and vibrational frequencies of actinides fluorides (ThF4, UF4 and UF6). Bonding lengths are in good agreement with available experimental data. Bonding energies and vibrational frequencies are predicted with relativistic scalar ZORA effects. (C) 2012 Elsevier B.V...Selection and/or peer-review under responsibility of the Chairman of the ATALANTE 2012 Program Committee |
| 关键词 | Type Your Keywords Here Separated By Semicolons |
| 出版地 | SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS |
| 会议地点 | Montpellier, FRANCE |
| 会议日期 | SEP 03-07, 2012 |
| 收录类别 | ISTP |
| 语种 | 英语 |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Nuclear Science & Technology |
| WOS类目 | Chemistry, Analytical ; Chemistry, Inorganic & Nuclear ; Energy & Fuels ; Nuclear Science & Technology |
| WOS记录号 | WOS:000312637500067 |
| 出版者 | ELSEVIER SCIENCE BV |
| 引用统计 | |
| 文献类型 | 会议论文 |
| 条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/8221 |
| 专题 | 个人在本单位外知识产出 |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Appl Phys, Jia Luo St 2019, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Cheng,Wang, Chang-Ying,Huai, Ping,et al. Structural and electronic properties of actinides fluorides: a density functional study[C]. SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS:ELSEVIER SCIENCE BV,2012:460-465. |
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