基于密度泛函研究锌的卤化物的分子结构及振动频率（英文）

The structure and vibrational frequencies of zinc halide molecules based on various densityfunctional

采用密度泛函理论中的12种泛函,结合高级别的基函数aug-ccpvqz(-pp),系统研究ZnF2、ZnCl2、ZnBr2和ZnI2分子的结构和振动频率,并与实验结果进行对比.一方面,得出了这4个分子的结构和振动频率的高精度的理论结果;另一方面,将这12种泛函的计算结果与实验结果作对比,评估这12种泛函对研究这4个分子的结构和性质的适用性.结果显示,PBE和BPW91泛函更适用于计算ZnF2分子;X3LYP,PBE,BPW91和BP86泛函更适用于计算ZnCl2分子;PBE0泛函更适用于计算ZnBr2分子;M06和PBE0泛函更适用于计算ZnI2分子.

Compared with the experimental results ,12 kinds of density functional based on aug‐ccpvqz(‐pp) basis set are used to study the structures and vibrational frequencies of Zn X2 (X=F ,Cl ,Br ,I) molecules systematically .On one hand ,the high‐precision theoretical results of structures and vibrational frequencies for Zn X2 molecules are provided .On the other hand ,the qualification of different density functional is evaluated in calculating the structures and proper‐ties of Zn X2 molecules .It can be concluded that PBE and BPW 91 functional are more suitable for the calculations of ZnF2 molecule;X3LYP ,PBE ,BPW91 ,and BP86 functional are recom‐mended preferentially for the calculations of ZnCl2 molecule ;PBE0 functional is more suitable for the calculations of ZnBr2 molecule ;M06 and PBE0 functional are recommended preferential‐ly for the calculations of ZnI2 molecule .