| SeF_x(x=1,2,3,4,5,6)微观结构及其性质 |
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| 引用本文： | 吴海燕.SeF_x(x=1,2,3,4,5,6)微观结构及其性质[J].湖北民族学院学报(哲学社会科学版),2011(2). |
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| 作者姓名： | 吴海燕 |
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| 作者单位： | 湖北民族学院化学与环境工程学院; |
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| 摘 要： | 为了搞清氟与硒相互拮抗作用的微观机理,了解SeFx(x=1,2,3,4,5,6)分子体系微观结构和相关性质的基本信息是必要的.采用6-311++G**基组、B3LYP方法对SeFx(x=1,2,3,4,5,6)分子体系进行了结构优化和频率计算,得到SeFx(x=1,2,3,4,5,6)分子体系的平衡几何结构Re、电子状态、谐振频率、偶极矩、离解能De、原子化能以及在298.15 K时的热力学函数.理论计算值与相关文献值吻合较好,说明用B3LYP/6-311++G**方法计算SeFx(x=1,2,3,4,5,6)分子体系微观结构、性质是可行的.
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| 关 键 词： | SeFx(x=1 2 3 4 5 6) 微观结构 性质 |
Micro-structure and Properties of SeF_x(x=1,2,3,4,5,6) |
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| WU Hai-yan.Micro-structure and Properties of SeF_x(x=1,2,3,4,5,6)[J].Journal of Hubei Institute for Nationalities(Natural Sciences),2011(2). |
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| Authors: | WU Hai-yan |
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| Institution: | WU Hai-yan(School of Chemical and Environmental Engineering,Hubei University for Nationalities,Enshi 445000,China) |
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| Abstract: | It is necessary to understand the basic information of micro-struture and properties for SeFx(x=1,2,3,4,5,6),in order to make out the antagonistic effects mechanism of Selenium with fluorine.In this paper,using density functional method(B3LYP) and 6-311++G basis sets the molecular structure properties parameters and some thermodynamic functions for SeFx(x=1,2,3,4,5,6)have been calculated,the calculated results of the molecular equilibrium geometry(Re),vibration frequencesv,dipole moments and mulliken popula... |
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| Keywords: | SeFx(x=1 2 3 4 5 6) micro-struture propertics |
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