Three-dimensional wave packet calculations for total angular momentum quantum number J>=0 have been perofrme din Jacobi coordinates.To be able to use the split operator propagator together with the fast Fourier transform method,the wave function is transformed and a modified Hamiltonian obtained.The filter diagonalization method has been used to determine a few rovibrational eigenstates of the H_2O molecule on the lowest potential energy surface.Good agreement with previous work is obtained.
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机译：总角动量量子数J> = 0的三维波包计算已在perofrme din Jacobi坐标中进行。为了能够将分裂算子传播子与快速傅里叶变换方法一起使用，对波函数进行了变换并获得了修正的哈密顿量滤波器对角化方法已被用于确定最低势能表面上H_2O分子的一些振动本征态，与先前的工作取得了很好的一致性。
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