One Problem Concerning Stable Isotope Fractionation Calculation by Using the Cluster Model Method
详细信息
- 责任者：Yuan Jie (State Key Laboratory of Ore Deposit Geochemistry ; Institute of Geochemistry ; Chinese Academy of Sciences ; Guiyang 550002 ; China) ; Li Xuefang
- 刊名：Acta Mineralogica Sinica
- 出版年：2009
- 卷期：29(2)
- 关键词：矿物 ; minerals ; 同位素分馏作用 ; isotope fractionation
- 页码：p.191-195
- 图表：2 illus., 2 tables, 8 refs.
- 分类号：0700
- issnNo：ISSN1000-4734
- isbnNo：CN52-1045/P
摘要
The cluster model has been widely used to study the local structures and physical or chemical properties of minerals. When used to calculate the equilibrium stable isotope fractionation, one question should be considered, i. e. , whether the translational and rotational energies in the Urey model can be excluded? This study provides a detailed theoretical & computational evaluation on their contribution to the reduced partition function ratio (RPFR). The authors suggested that the translational and rotational contributions should not be neglected for the isotope fractionation calculation.