Propagation of 3D wave packets for nonzero total angular momentum using the split operator method
Artikel i vetenskaplig tidskrift, 2001

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.

Författare

G Barinovs

Nikola Markovic

Institutionen för fysikalisk kemi

G Nyman

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 105 7441-7445

Ämneskategorier

Fysikalisk kemi

DOI

10.1021/jp011036w