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 ≥ 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.

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NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

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