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

Yasuhiro Ikabata, Risa Aiba, Toru Iwanade, Hiroaki Nishizawa, Feng Wang, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

6 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号184110
ジャーナルJournal of Chemical Physics
148
18
DOI
出版ステータスPublished - 2018 5 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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