Split diabatic representation

B. D. Esry and H. R. Sadeghpour
Phys. Rev. A 68, 042706 – Published 10 October 2003
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Abstract

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.

  • Received 30 June 2003

DOI:https://doi.org/10.1103/PhysRevA.68.042706

©2003 American Physical Society

Authors & Affiliations

B. D. Esry*

  • Department of Physics and J.R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas 66506, USA

H. R. Sadeghpour

  • ITAMP, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA

  • *Electronic address: esry@phys.ksu.edu;URL:http://www.phys.ksu.edu/esry
  • Electronic address: hrs@cfa.harvard.edu

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Vol. 68, Iss. 4 — October 2003

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