The gamma-ray spectra of halocarbons in positron–electron annihilation process

Ma, Xiao‐Guang; Zhu, Yinghao; Liu, Y.

doi:10.1016/j.physleta.2015.07.025

Cited by 4 publications

(2 citation statements)

References 26 publications

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“…Conversely, the valence MOs have small FWHMs and large contributions. Here, we mention the lowest occupied valence orbitals (LOVO), which have attracted attention in previous PWP studies [25][26][27][28][29]31 because of the agreement with the FWHM of the experimental spectra. FWHMs.…”

Section: B Annihilation In Moleculesmentioning

confidence: 88%

“…5,6,[9][10][11][12][13][14][15][16][17] In addition, the annihilation spectra of molecules and noble gas atoms have been analyzed using the plane-wave positron (PWP) method. [18][19][20][21][22][23][24][25][26][27][28][29][30] The PWP method approximates the positronic wavefunction as a plane wave, while the electronic state is determined by a quantum chemical calculation. However, the PWP method severely overestimates a) Author to whom correspondence should be addressed: nakai@waseda.jp.…”

Section: Introductionmentioning

confidence: 99%

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

Ikabata

Aiba

Iwanade

et al. 2018

The Journal of Chemical Physics

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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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