B_2X_4(X=F,Cl,Br,I)分子结构稳定性的密度泛函理论研究

Density Functional Theory Study on the Structure and Stability of the B_2X_4 (X = F,Cl,Br, I )

用 ＬＳＤＡ密度泛函理论系统研究了 Ｂ_２Ｌ_４（Ｘ＝Ｆ，ＣＩ，Ｂｒ，Ｉ）的分子结构及其稳定性，结果表明Ｂ_２Ｆ_４的Ｄ_２ｈ对称性的构型较Ｄ_２ｄ构型略为稳定，而Ｂ_２Ｘ_４（Ｘ＝ＣＩ，Ｂｒ， Ｉ）则是 Ｄ_２ｄ对称性的构型较为稳定。

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.