Journal of Physical Chemistry A, Vol.111, No.41, 10400-10408, 2007
Reconciling semiclassical and bohmian mechanics: IV. multisurface dynamics
In previous articles (J. Chem. Phys. 2004, 121, 450 1; 2006, 124, 034115; 2006, 124, 034116) a bipolar counter-propagating wave decomposition, Psi = Psi(+) + Psi(-) was presented for stationary states T of the one-dimensional Schrodinger 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 T 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.