Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

The Journal of Chemical Physics
Yasuhiro IkabataHiromi Nakai

Abstract

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.

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Citations

Oct 2, 2019·Physical Review Letters·A R Swann, G F Gribakin
Sep 22, 2020·Chemical Science·Félix MoncadaAndrés Reyes
Jan 3, 2019·The Journal of Chemical Physics·A R Swann, G F Gribakin
Nov 15, 2020·The Journal of Chemical Physics·A R Swann, G F Gribakin

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