硅烷氢同位素分馏的理论计算  

THEORETICAL CALCULATION OF HYDROGEN ISOTOPIC FRACTIONATION FOR SILANE

作　　者：方涛[1] 

机构地区：[1]中国科学院地球化学研究所

出　　处：《矿物岩石》1997年第1期100-104,共5页Mineralogy and Petrology

基　　金：国家自然科学基金;中科院矿床地球化学开放实验室资助

摘　　要：应用统计力学方法和较精确的非谐性校正，文章计算了硅烷在不同温度下的还原配分函数比，方程为：ｌｎβ＝－０．１６５９＋０．３６０３ｘ＋０．０４８９ｘ２以及硅烷与水和甲烷的氢同位素分馏方程：ｌｎαＳｉＨ４－Ｈ２Ｏ＝０．１５２３－０．４０６０ｘ＋０．０３１０ｘ２ｌｎαＣＨ４－ＳｉＨ４＝－０．１１５１＋０．２５８８ｘ－０．００２５ｘ２由于硅烷、甲烷中心原子电价相同，构型一致，对它们氢同位素分馏性质的对比讨论是很有意义的；同时。With statisticomechanical methods and detailed anharmonic rectification,reduce partition function ratios of hydrogen isotopic fractionation for silane were calculated and an equation was obtained as follows: ln β=-0.165 9+0.360 3 x+0.048 9 x 2(x=103/T) Hydrogen isotopic fractionation equation between silane and water,silane and methane were also getted as follows: ln α SiH 4 H 2O =0.152 3+0.406 0 x-0.031 0 x 2 ln α CH 4 SiH 4 =-0.115 1+0.258 8 x-0.002 5 x 2 Because of the same configuration of molecules and same charges of central atoms for silane and methane,comparison of hydrogen isotope fractionation for them is significant for understan ding the isotopic fractionation between minerals.Meanwhile,the possibility of using the increment model in the calculation of hydrogen isotopic fractionation and gases in also discussed.

关 键 词：硅烷 氢同位素 理论计算 

分 类 号：P597[天文地球—地球化学]