Mant, BP;
Law, MM;
Strasburger, K;
(2019)
Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations.
Journal of Physics B: Atomic, Molecular and Optical Physics
, 52
, Article 185201. 10.1088/1361-6455/ab312e.
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Abstract
We have calculated ground state interaction energies for an antihydrogen atom and a hydrogen molecule within the Born–Oppenheimer approximation. Leptonic energies were calculated using a large basis set of explicitly correlated Gaussian functions. Energies were calculated at over 2800 geometries including different proton–proton distances. The energies have been fit to functional forms using a neural network for the short-range interaction which is combined with asymptotic formulas at long range. A two-dimensional rigid rotor and a three-dimensional atom–molecule potential energy surface (PES) have been determined. Rigid-rotor scattering calculations on these surfaces have been carried out using the S-matrix Kohn variational method with a two-dimensional Gaussian basis set. We have calculated cross sections for elastic, rotationally inelastic and annihilation collisions on the two-dimensional PES. This includes the first calculation of leptonic annihilation for this system.
Type: | Article |
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Title: | Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1088/1361-6455/ab312e |
Publisher version: | https://doi.org/10.1088/1361-6455/ab312e |
Language: | English |
Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/10101636 |
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