摘要
利用G-F矩阵方法计算了偏硼酸钡晶体的(B3O6)3-基团的正则振动频率,得出了正则振动模的对称坐标,计算了力常数、势能相对于对称坐标和力常数的分布。
The G-F matrix method was used to calculate the vibrational frequencies of the (B3O6)3- ring in the β-BaB2O4. We obtained the symmetric coordinates of the vibrational modes and determined the force constants of the (B3O6)3- ring and the potential energy distribution over the symmetric coordinates per vibration mode. These results provide basis for assignments of spectra in crystal.