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- Bill Poirier
- Texas Tech University Department of Chemistry and Biochemistry, and Department of Physics, , Box 41061, Lubbock, Texas 79409-1061, USA
抄録
<jats:p>In previous articles [B. Poirier J. Chem. Phys. 121, 4501 (2004); C. Trahan and B. Poirier, ibid. 124, 034115 (2006); 124, 034116 (2006); B. Poirier and G. Parlant, J. Phys. Chem. A 111, 10400 (2007)] a bipolar counterpropagating wave decomposition, ψ=ψ++ψ−, was presented for stationary states ψ of the one-dimensional Schrödinger equation, such that the components ψ± approach their semiclassical Wentzel–Kramers–Brillouin analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-dependent wavepacket dynamics applications and applied to several benchmark problems, including multisurface systems with nonadiabatic coupling.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 128 (16), 2008-04-28
AIP Publishing