Benchmark Calculations on the Atomization Enthalpy,Geometry and Vibrational Frequencies of UF6 with Relativistic DFT Methods

著录项

• 来源
  《结构化学》 |2008年第8期|967-974|共8页
• 作者

  XIAO Hai; LI Jun;

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• 作者单位

  Institute of Theoretical and Computational Chemistry, Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;

  Institute of Theoretical and Computational Chemistry, Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;

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• 原文格式 PDF
• 正文语种 chi
• 中图分类 化学;
• 关键词

  UF6, atomization enthalpy, relativistic effect, density functional theory;