Abstract
| Original language | English |
|---|---|
| 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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Gaussian basis functions for highly oscillatory scattering wavefunctions. / Mant, Barry Peter; Law, Mark McGregor.
In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 51, No. 7, 075203, 19.03.2018.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Gaussian basis functions for highly oscillatory scattering wavefunctions
AU - Mant, Barry Peter
AU - Law, Mark McGregor
N1 - 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.
PY - 2018/3/19
Y1 - 2018/3/19
N2 - 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.
AB - 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.
U2 - 10.1088/1361-6455/aab19f
DO - 10.1088/1361-6455/aab19f
M3 - Article
VL - 51
JO - Journal of Physics B: Atomic, Molecular and Optical Physics
JF - Journal of Physics B: Atomic, Molecular and Optical Physics
SN - 0953-4075
IS - 7
M1 - 075203
ER -