Gaussian basis functions for highly oscillatory scattering wavefunctions

Barry Peter Mant; Mark McGregor Law

doi:10.1088/1361-6455/aab19f

Gaussian basis functions for highly oscillatory scattering wavefunctions

Barry Peter Mant, Mark McGregor Law

Chemistry

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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 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	https://doi.org/10.1088/1361-6455/aab19f
Publication status	Published - 19 Mar 2018

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Gaussian basis functions for highly oscillatory scattering wavefunctions
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Mark Law
- School of Natural & Computing Sciences, Chemistry - Senior Lecturer
Person: Academic

Cite this

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title = "Gaussian basis functions for highly oscillatory scattering wavefunctions",

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 Ba{\v c}i{\'c} 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.",

author = "Mant, {Barry Peter} and Law, {Mark McGregor}",

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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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 -

Gaussian basis functions for highly oscillatory scattering wavefunctions

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