CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Structural and electronic properties of actinides fluorides: a density functional study
Cheng, C(程诚); Wang, CY(; Huai, P(怀平); Zhu, ZY(朱志远)
2012
Conference NameInternational Conference on Nuclear Chemistry for Sustainable Fuel Cycles (ATALANTE)
Source PublicationATALANTE 2012 INTERNATIONAL CONFERENCE ON NUCLEAR CHEMISTRY FOR SUSTAINABLE FUEL CYCLES
Conference DateSEP 03-07, 2012
Conference PlaceMontpellier, FRANCE
AbstractUsing 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
ISSN1876-6196
Indexed BySCI
Funding Project应物所课题组
Language英语
Document Type会议论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13425
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Cheng, C,Wang, CY(,Huai, P,et al. Structural and electronic properties of actinides fluorides: a density functional study[C],2012.
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