Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52845#.VKs4oMnQrzE Author(s) Jie Yuan Affiliation(s) Key Laboratory of Earth and Planetary Physics, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing, China . ABSTRACT This paper gives a mathematical approach to calculate the fractionation factor of isotopes in a general cluster (also known as super-molecule), which composes of necessary chemical effect within three bonds outside the interested atom(s). The cluster might have imaginary frequencies after being optimized in quantum softwares. The approach includes the contribution of the difference, which is resulted from the substitution of heavy and ...
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