以aug-cc-pvtz为基组,采用密度泛函的mpw1pw91方法优化了不同外电场下SF分子的稳定几何构型,分析了分子基态性质性质。计算结果表明:外电场的变化会使得SF分子结构产生变化。
Based on aug-cc-pvtz group, stable geometry mpw1pw91 method based on the density functional optimization of different SF molecules under electric field, analyzed the molecular properties of the ground state. The calculation results show that the change of the external electric field will make the SF molecular structure change.