Convergence of CI single center calculations of positron-atom interactions

Details Convergence of CI single center calculations of positron-atom interactions Convergence of CI single center calculations of positron-atom interactions

2006-02-09

arxiv.org/abs/physics/0602058v1

Phys.Rev.A 73 052712 (2006)

Physics

Atomic Physics

23 pages preprint RevTeX, 11 figures, submitted to PRA

Scientific paper

10.1103/PhysRevA.73.052712

The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e^+Cu and PsH bound states, and the e^+-H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared, an approach based on a Delta X_J = a/(J + 1/2)^n + b/(J + 1/2)^(n+1) form (with n = 4 for phase shift (or energy) and n = 2 for the annihilation rate) seems to be preferred on considerations of utility and underlying physical justification.

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