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簇合物(Me_2BN_3)_n(n=1~3)结构和性质的理论研究
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作者 夏其英 马登学 《临沂师范学院学报》 2010年第3期90-95,共6页
采用密度泛函理论B3LYP/6—311+G^6方法,计算研究了(Me2BN3)n(n=1~3)簇合物的结构和性质.研究表明,环状多聚体(Me2BN3)n(n=1~3)的优化构型均为由不同子体系的叠氮基0-N和B原予相连形成的环状结构.讨论几何参数随聚合度... 采用密度泛函理论B3LYP/6—311+G^6方法,计算研究了(Me2BN3)n(n=1~3)簇合物的结构和性质.研究表明,环状多聚体(Me2BN3)n(n=1~3)的优化构型均为由不同子体系的叠氮基0-N和B原予相连形成的环状结构.讨论几何参数随聚合度的变化关系,同时对所有优化构型进行振动频率计算,对其IR谱进行归属,并与实验值进行了比较,结果发现计算值均可信.簇合物的热力学函数均随簇合物的聚合度n以及温度的增加而呈线性增加.由聚合反应的焓变可知,在298.2K下单体形成三聚体在热力学上是有利的,而形成二聚体则是不利的. 展开更多
关键词 (Me2BN3)n(n=1~3) 密度泛函理论 结构特色 IR谱 热力学性质
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Plasma Formed in Argon,Acid Nitric and Water Used in Industrial ICP Torches 被引量:2
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作者 F.BENDJEBBAR P.ANDRE +3 位作者 M.BENBAKKAR D.ROCHETTE S.FLAZI D.VACHER 《Plasma Science and Technology》 SCIE EI CAS CSCD 2012年第8期683-692,共10页
Inductively coupled plasmas (ICPs) are used in spectrochemical analyses. The introduction of the sample by means of an aerosol are widely used. The introduction and the total evaporation of the aerosol is required i... Inductively coupled plasmas (ICPs) are used in spectrochemical analyses. The introduction of the sample by means of an aerosol are widely used. The introduction and the total evaporation of the aerosol is required in order to obtain a good repeatability and reproducibility of analyses. To check whether the vaporization of the aerosol droplets inside the plasma is completed, a solution could be used to compare the experimental results of the emission spectral lines with theoretical results. An accurate calculation code to obtain monatomic spectral lines intensities is therefore required, which is the purpose of the present paper. The mixtures of argon, water and nitric acid are widely used in spectrochemical analyses with ICPs. With these mixtures, we calculate the composition, thermodynamic functions and monatomic spectral lines intensities of the plasma at thermodynamic equilibrium and at atmospheric pressure. To obtain a self sufficient paper and also to allow other researchers to compare their results, all required data and a robust accurate algorithm, which is simple and easy to compute, are given. 展开更多
关键词 inductively coupled plasmas argon plasma monatomic spectral lines ther-modynamic properties thermal plasma
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