Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations

B P Mant; M M Law; K Strasburger

doi:10.1088/1361-6455/ab312e

Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations

B P Mant, M M Law^* (Corresponding Author), K Strasburger

^*Corresponding author for this work

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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.

Original language	English
Article number	185201
Number of pages	14
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Volume	52
Issue number	18
Early online date	23 Aug 2019
DOIs	https://doi.org/10.1088/1361-6455/ab312e
Publication status	Published - 28 Sep 2019

Keywords

antihydrogen
matter-antimatter interactions
low energy scattering
potential energy surface
elastic scattering
inelastic scattering
annihilation
CORRELATED GAUSSIAN FUNCTIONS
S-MATRIX VERSION
VARIATIONAL CALCULATIONS
TRIATOMIC-MOLECULES
GROUND-STATE
HE
DYNAMICS
SYSTEMS
CHARGE

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Mant_2019_J._Phys._B__At._Mol._Opt._Phys._52_185201_VOR
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Mark Law
- Chemistry (Research Theme)
- School of Natural & Computing Sciences, Chemistry - Senior Lecturer
Person: Academic

Cite this

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title = "Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations",

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.",

keywords = "antihydrogen, matter-antimatter interactions, low energy scattering, potential energy surface, elastic scattering, inelastic scattering, annihilation, CORRELATED GAUSSIAN FUNCTIONS, S-MATRIX VERSION, VARIATIONAL CALCULATIONS, TRIATOMIC-MOLECULES, GROUND-STATE, HE, DYNAMICS, SYSTEMS, CHARGE",

author = "Mant, {B P} and Law, {M M} and K Strasburger",

note = "We are grateful for helpful discussions with Edward Armour, Martin Plummer and Gleb Gribakin. 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. The contribution of KS was financed by the statutory activity subsidy from the Polish Ministry of Science and Higher Education for the Faculty of Chemistry of Wroc{\l}aw University of Science and Technology (contract number 0401/0121/18). We 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. ",

year = "2019",

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doi = "10.1088/1361-6455/ab312e",

language = "English",

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journal = "Journal of Physics B: Atomic, Molecular and Optical Physics",

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T1 - Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations

AU - Mant, B P

AU - Law, M M

AU - Strasburger, K

N1 - We are grateful for helpful discussions with Edward Armour, Martin Plummer and Gleb Gribakin. 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. The contribution of KS was financed by the statutory activity subsidy from the Polish Ministry of Science and Higher Education for the Faculty of Chemistry of Wrocław University of Science and Technology (contract number 0401/0121/18). We 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 - 2019/9/28

Y1 - 2019/9/28

N2 - 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.

AB - 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.

KW - antihydrogen

KW - matter-antimatter interactions

KW - low energy scattering

KW - potential energy surface

KW - elastic scattering

KW - inelastic scattering

KW - annihilation

KW - CORRELATED GAUSSIAN FUNCTIONS

KW - S-MATRIX VERSION

KW - VARIATIONAL CALCULATIONS

KW - TRIATOMIC-MOLECULES

KW - GROUND-STATE

KW - HE

KW - DYNAMICS

KW - SYSTEMS

KW - CHARGE

UR - http://www.mendeley.com/research/hydrogen-moleculeantihydrogen-atom-potential-energy-surface-scattering-calculations

U2 - 10.1088/1361-6455/ab312e

DO - 10.1088/1361-6455/ab312e

M3 - Article

VL - 52

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 18

M1 - 185201

ER -

Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations

Abstract

Keywords

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Mark Law

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