Reconciling semiclassical and Bohmian mechanics: IV. Multisurface dynamics.
In previous articles (J. Chem. Phys. 2004, 121, 4501; 2006, 124, 034115; 2006, 124, 034116) a bipolar counter-propagating wave decomposition, Psi = Psi+ + Psi-, was presented for stationary states Psi of the one-dimensional Schrödinger equation, 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, the method is generalized for multisurface scattering applications and applied to several benchmark problems. A natural connection is established between intersurface transitions and (+ <--> -) transitions.
Poirier
Bill
B
Department of Chemistry and Biochemistry, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061, USA. Bill.Poirier@ttu.edu
Parlant
Gérard
G