Journal of Physical Chemistry A, Vol.105, No.31, 7441-7445, 2001
Propagation of 3D wave packets for nonzero total angular momentum using the split operator method
Three-dimensional wave packet calculations for total angular momentum quantum number J greater than or equal to 0 have been performed in 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 H2O molecule on the lowest potential energy surface. Good agreement with previous work is obtained.