相对论效应对含碘复合物非键作用的影响研究

The Study of the Relative Theory Effect on the Function of the Non-Bond of Compounds Containing Iodine

本文通过几个简单含碘复合物的相对论密度泛函计算,考察了相对论效应对碘键作用的影响。最后结果表明相对论效应对碘键作用影响较小,一般计算时可以忽略,采用pbe 0/6-311G*或pvDZ、pvTZ基组可以很好地描述含碘复合物,而选择好的相关能方法则是成功计算相对论效应的关键。

This paper has inspected the effect of the relative theory on the function of the bond of idoine through functional calculating of the relative density of several simple compounds containing idoine.The final result demonstrates the relative theory has little effect on the function of the bond and in general ease ,it can be omitted ;and to choose a good way is the key to successfully calculate the relative theory effect.