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 language | English |
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Article number | 075203 |
Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
Volume | 51 |
Issue number | 7 |
Early online date | 22 Feb 2018 |
DOIs | |
Publication status | Published - 19 Mar 2018 |
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Profiles
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Mark Law
- Chemistry (Research Theme)
- School of Natural & Computing Sciences, Chemistry - Senior Lecturer
Person: Academic