密度泛函理论诸方法计算卤素和卤化物的比较研究

The Comparative investigation of the structure and property of halogen and halide with density function theory methods

用密度泛函理论 (DFT)的 1 9种方法 ,全优化计算了卤素 (F2 ,Cl2 ,Br2 ,I2 )和卤化物 (HF ,HCl,HBr,HI,ClF ,BrCl)的键长、标准热容、标准熵和偶极矩 ,通过与实验值比较 ,求得诸方法计算结果的绝对误差和均方偏差 .发现含Becke三参数交换泛函的方法在计算标准热容和标准熵的平均均方偏差最小 。

The fully optimized bonds length, C ○ V ,m , S ○ m and dipole moments of halogen (F 2,Cl 2, Br 2 and I 2) and halide(HF,HCl,HBr,HI,ClF,BrCl) were calculated by means of 19 density function theory (DFT) methods. The absolute error and standard deviation (SD) of each method have been investigated by comparing with experimental one. It has been found that the average SD of C ○ V ,m and S ○ m calculated by Becke 3 parameter exchange functional method were the best one, and the average SD of calculated bond length are only higher than the Slater exchange functional one.