Invariant imbedding method for multichannel Schrödinger equations with first derivative coupling

Y. B. Band, I. Tuvi

Research output: Contribution to journalArticlepeer-review

Abstract

We derive and demonstrate an invariant imbedding method for calculating the S matrix for scattering problems involving a first derivative term in the Schrödinger equation for the relative motion. This method can be used directly on scattering problems derived using molecular structure calculations that determine adiabatic potential energies and their derivative coupling matrix elements. A critical discussion of the procedures that transform from an adiabatic to a diabatic representation is presented.

Original languageEnglish
Pages (from-to)9704-9708
Number of pages5
JournalJournal of Chemical Physics
Volume99
Issue number12
DOIs
StatePublished - 1993
Externally publishedYes

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