Many-body theory calculations of positron binding to halogenated hydrocarbons

Cassidy, J. P.; Hofierka, J.; Cunningham, B.; Rawlins, C. M.; Patterson, C. H.; Green, D. G.

doi:10.1103/physreva.109.l040801

Phys. Rev. A

2024

DOI: 10.1103/physreva.109.l040801

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Many-body theory calculations of positron binding to halogenated hydrocarbons

J. P. Cassidy,

J. Hofierka,

B. Cunningham

et al.

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2024

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Cited by 3 publications

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Electron superhalogens as positronium superhalogens

Porras-Roldan,

Moncada,

Charry

et al. 2024

Phys. Chem. Chem. Phys.

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Electron superhalogens as positronium superhalogens

Porras-Roldan,

Moncada,

Charry

et al. 2024

Phys. Chem. Chem. Phys.

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show abstract

Positron annihilation and binding in aromatic and other ring molecules

Arthur-Baidoo,

Danielson,

Surko

et al. 2024

Phys. Rev. A

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Many-body theory calculations of positron binding to hydrogen cyanide

Hofierka,

Cunningham,

Green

2024

Eur. Phys. J. D

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Positron bound state properties in hydrogen cyanide are studied via many-body theory calculations that account for strong positron-electron correlations including positron-induced polarization, screening of the electron–positron Coulomb interaction, virtual-positronium formation and positron–hole repulsion. Specifically, the Dyson equation is solved using a Gaussian basis, with the positron self-energy in the field of the molecule calculated using the Bethe–Salpeter equations for the two-particle and particle–hole propagators. The present results suggest near cancellation of screening corrections to the bare polarization, and the non-negligible role of the positron–hole interaction. There are no existing measurements to compare to for HCN. Previous configuration interaction (CI) and fixed-node diffusion Monte Carlo (FN-DMC) calculations give positron binding energies in the range 35–44 meV, most of which used a single even-tempered basis centred near the nitrogen atom. Using a similar single-centre positron basis we calculate a positron binding energy of 41 meV, in good agreement. However, we find that including additional basis centres gives an improved description of the positron wave function near the nuclei, and results in a converged binding energy in the range 63–73 meV (depending on geometry and approximation to the positron–molecule correlation potential used). Graphical Abstract

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Many-body theory calculations of positron binding to halogenated hydrocarbons

Cited by 3 publications

References 36 publications

Electron superhalogens as positronium superhalogens

Electron superhalogens as positronium superhalogens

Positron annihilation and binding in aromatic and other ring molecules

Many-body theory calculations of positron binding to hydrogen cyanide

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