偏硼酸钡晶体中(B_3O_6)^(3-)基团正则振动频率的计算

CALCULATION OF THE VIBRATIONALFREQUENCIES OF (B3O6)3- RINGIN THE β-BaB2O4 CRYSTAL

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 (B3O6)3- ring in the β-BaB2O4. We obtained the symmetric coordinates of the vibrational modes and determined the force constants of the (B3O6)3- ring and the potential energy distribution over the symmetric coordinates per vibration mode. These results provide basis for assignments of spectra in crystal.