| B2X4（X=F,Cl,Br,I）分子结构稳定性的密度泛函理论研究 |
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| 引用本文： | 胡宗超 王一波. B2X4（X=F,Cl,Br,I）分子结构稳定性的密度泛函理论研究[J]. 贵州大学学报(自然科学版), 1999, 16(2): 116-120 |
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| 作者姓名： | 胡宗超 王一波 |
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| 作者单位： | 贵州大学化学系!贵阳550025 |
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| 基金项目： | 国家自然科学基金，贵州自然科学基金 |
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| 摘 要： | 用ＬＤＳＡ密度泛函理论系统研究了Ｂ２Ｘ４（Ｘ＝Ｆ，Ｃｌ，Ｂｒ，Ｉ）的分子结构及其稳定性，结果表明Ｂ２Ｅ４的Ｄ２ｈ对称性的构型较Ｄ２ｄ构型略为稳定，而Ｂ２Ｘ４则是Ｄ２ｄ对称性的构型较为稳定，从理论上２解释并预测了实验结果。
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| 关 键 词： | 分子结构 稳定性 密度泛函理论 卤化硼 |
Density Functional Theory Study on the Structure and Stability of the B_2X_4 (X = F,Cl,Br, I ) |
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| Hu Zongchao Wang Yibo. Density Functional Theory Study on the Structure and Stability of the B_2X_4 (X = F,Cl,Br, I )[J]. Journal of Guizhou University(Natural Science), 1999, 16(2): 116-120 |
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| Authors: | Hu Zongchao Wang Yibo |
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| Abstract: | The molecular structure and stability of the B_2X_4 (X = F, Cl, Br, I ) have been system- atically investigated by the Local Spin Density Approximation,LSDA density functional theory. It was found that the symmetry D_(2h) structure of B_2F_4 to be more stable than D_(2d) however the symmetry D(2d) structure of B_2X_4 (X = CI, Br, I ) to be more stable than D_(2h). The experimental re- sults was explained by the theoretical calculations. |
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| Keywords: | B_2X_4 molecular structure stability LSDA - DFT |
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