Reconciling semiclassical and Bohmian mechanics. VI. Multidimensional dynamics.
In previous articles [J. Chem. Phys. 121, 4501 (2004); J. Chem. Phys. 124, 034115 (2006); J. Chem. Phys. 124, 034116 (2006); J. Phys. Chem. A 111, 10400 (2007); J. Chem. Phys. 128, 164115 (2008)] an exact quantum, bipolar wave decomposition, psi=psi(+)+psi(-), was presented for one-dimensional stationary state and time-dependent wavepacket dynamics calculations, such that the components psi(+/-) approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when psi has many nodes or is wildly oscillatory. In this paper, both the stationary state and wavepacket dynamics theories are generalized for multidimensional systems and applied to several benchmark problems, including collinear H+H(2).
Poirier
Bill
B
Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061, USA. bill.poirier@ttu.edu