Reconciling semiclassical and bohmian mechanics: IV. multisurface dynamics

Bill Poirier, Gérard Parlant

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

In previous articles (J. Chem. Phys. 2004, 121, 4501 ; 2006, 124, 034115; 2006, 124, 034116)'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 WKB 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 multisurface scattering applications and applied to several benchmark problems. A natural connection is established between intersurface transitions and (+ ↔ - ) transitions.

Original languageEnglish
Pages (from-to)10400-10408
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number41
DOIs
StatePublished - Oct 18 2007

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