Gaussian basis functions for highly oscillatory scattering wavefunctions

Barry Peter Mant, Mark McGregor Law

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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
Issue number7
Early online date22 Feb 2018
Publication statusPublished - 19 Mar 2018

Bibliographical note

We are grateful for helpful discussions with Edward Armour and Martin Plummer. This work was supported by the UK Engineering and Physical Sciences Research Council (EPSRC) via a Doctoral Training Account studentship for BPM, grant number EP/K502960/1. We also thank the EPSRC-funded CCPQ consortium and the Royal Society of Chemistry for further financial support. We also thank the referees for their comments on the manuscript.


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