Phys. Rev. A 68, 042706 (2003) [8 pages]Split diabatic representationReceived 30 June 2003; published 10 October 2003 A split diabatic representation is proposed as a technique for generating diabatic potential curves with the maximal physical content and favorable computational characteristics. This method is a mixed adiabatic-diabatic representation, in which smoothly varying couplings appear in both the kinetic- and potential-energy matrices. It requires the solution of the first-order differential equation for the transformation matrix of the standard strict diabatic representation for which an efficient numerical scheme is also presented. A transformation propagator, akin to the Cayley-Hamiltonian time evolution operator, is employed to obtain the diabatic states while preserving unitarity. Several examples illustrate the advantages of the proposed split diabatic representation. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.68.042706
DOI:
10.1103/PhysRevA.68.042706
PACS:
34.20.Mq, 31.50.Gh, 34.20.Gj, 31.15.Ja
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