摘要
Several relationship models for thermodynamic functions of actinide and lanthanide compounds are built. The descriptors such as the difference of atomic radii between metal atoms and nonmetal atoms and the molecular mass are used in quantitative structure-activity/property relationships. The relative errors for entropy and heat capacity are less than 20% in the majority of gaseous compounds. Similar results are obtained from solid compounds.
Several relationship models for thermodynamic functions of actinide and lanthanide compounds are built. The descriptors such as the difference of atomic radii between metal atoms and nonmetal atoms and the molecular mass are used in quantitative structure-activity/property relationships. The relative errors for entropy and heat capacity are less than 20% in the majority of gaseous compounds. Similar results are obtained from solid compounds.
基金
the National Key Laboratory Foundation of China (Grant No. : 9140C6601010804)
Sichuan Provincial Key Laboratory for AppliedNuclear Technology in Geology Foundation (Grant No. 27-7)
关键词
金属元素
化学热力
热力学
化合物
QSPR, Actinide, Lanthanide, Compound, Thermodynamics property
