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Propagation of 3D wave packets for nonzero total angular momentum using the split operator method

G Barinovs ; Nikola Markovic (Institutionen för fysikalisk kemi) ; G Nyman
JOURNAL OF PHYSICAL CHEMISTRY A (1089-5639). Vol. 105 (2001), 31, p. 7441-7445.
[Artikel, refereegranskad vetenskaplig]

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.

Denna post skapades 2009-01-10.
CPL Pubid: 84853


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Institutionen för fysikalisk kemi (1900-2003)


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