基态BF、BCl分子的结构与谐振频率的计算

应用密度泛函理论B3LYP和B3P86等多种计算方法,采用6-311g(d,f)、6-311++g(d,p)、6-311++g(3df,3pd)和aug-cc-pvdz多种基组分别对BF、BCl分子结构进行几何优化,选用最优基组对BF和BCl分子的几何结构、光谱特性进行进一步计算.计算结果表明,BF和BCl分子平衡核间距分别为0.126 26 nm和0.171 54nm,谐振频率分别为1 410.44 cm-1和838.06 cm-1,BF、BCl分子的平衡间距与实验数据符合得很好.

The Calculation on the Structure and Harmonic Frequency of the Ground State of the BF、BCl Molecule

The equilibrium structures of BF and BCl were calculated using B3 LYP and B3P86 many methods and6-311g( d,f),6-311++g( d,p),6-311++g( 3df,3pd),aug-cc-pvdz basis sets. Whole potential curve for the ground state of BF and BCl was further scanned using optimized method,the harmonic frequency and spectroscopy constants were calculated,the equilibrium structures were 0.126 26 nm and 0.17 154 nm,and the harmonic frequency were 1410.44 cm-1and 838.06 cm-1,which are in better agreement with the experimental data.