Gaussian basis functions for highly oscillatory scattering wavefunctions

Barry Peter Mant, Mark McGregor Law

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Abstract

We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.
Original languageEnglish
Article number075203
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume51
Issue number7
Early online date22 Feb 2018
DOIs
Publication statusPublished - 19 Mar 2018

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