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.
|Number of pages||5|
|Journal||Journal of Chemical Physics|
|State||Published - 1 Jan 1993|
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry