用改进的三维分离变量表象(DVR3D)方法研究了基态电子态H2S和H2O的振动光谱。哈密顿形式在Jacobi坐标下给出,每个坐标都用一组DVR基函数表示.角度部分的DVR基组选择勒让德多项式形式,而径向坐标采用正弦函数形式.为了降低需要对角化的最终哈密顿矩阵的维数,采用连续对角化截断方法.用H2S和H2O振动能级的计算验证算法的正确性. The vibrational spectra of ground state electronic states H2S and H2O were studied by the improved three-dimensional discrete variable representation (DVR3D) method. The Hamiltonian form is given in terms of Jacobi coordinates, each of which is represented by a set of DVR basis functions. The DVR basis set for the angle part is Legendre polynomial and the radial coordinates are in the form of a sine function. To reduce the need for diagonalization The final Hamiltonian matrix is ​​dimensioned by the continuous diagonalization method.The correctness of the algorithm is verified by the calculation of the vibrational levels of H2S and H2O.