| S+4和S-4同分异构体的密度泛函研究 |
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| 引用本文： | 李俊玉,陈鹏. S+4和S-4同分异构体的密度泛函研究[J]. 郑州轻工业学院学报(自然科学版), 2006, 21(2): 99-102 |
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| 作者姓名： | 李俊玉 陈鹏 |
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| 作者单位： | 郑州轻工业学院,技术物理系,河南,郑州,450002 |
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| 基金项目： | 郑州轻工业学院硕士科研基金资助项目 |
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| 摘 要： | 用分子图形软件分别设计出S4 ,S4-离子的20种同分异构体构型,使用B3P86密度泛函进行几何构型优化和振动频率计算,分别得到了它们的分子结构特点:电子态、对称性、谐振频率和总能量.分子大多以二配位成键,也有采用一、三配位成键的,但总能量较高,根据分子的总能量得出最稳定的同分异构体.
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| 关 键 词： | S4 S4- 同分异构体 密度泛函 谐振频率 |
| 文章编号： | 1004-1478（2006）02-0099-04 |
| 收稿时间： | 2005-09-20 |
| 修稿时间： | 2005-09-20 |
A density function study for isomer of S+4 and S-4 |
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| LI Jun-Yu,CHEN Peng. A density function study for isomer of S+4 and S-4[J]. Journal of Zhengzhou Institute of Light Industry(Natural Science), 2006, 21(2): 99-102 |
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| Authors: | LI Jun-Yu CHEN Peng |
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| Affiliation: | Dept. of Tech. Physics, Zhengzhou Univ. of Light Ind. , Zhengzhou 450002, China |
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| Abstract: | Twenty isomers of tetrasulfur ions S~ -4 and S~--4 were acquired by means of the molecular model design.The initial models were constructed in B3P86.On the basis of these initial models,the geometry structrures,harmonic frequencies,electron states,energy and symmetries have been further calculated using density functional theory(DFT)B3P86/6-311 G(3d2f).According to total energies,the most stable isomers are predicted. |
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| Keywords: | S~ -4 S~--4 isomers density functional calculation harmonic frequency |
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