@article{c92ed6b8c8fd4aeea5a19eadae0311b9,
title = "Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation",
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.",
author = "Yasuhiro Ikabata and Risa Aiba and Toru Iwanade and Hiroaki Nishizawa and Feng Wang and Hiromi Nakai",
note = "Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported in part by a Grant-in-Aid for Scientific Research “KAKENHI No. 26248009” from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and by the Core Research for Evolutional Science and Technology (CREST) Program, “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of the Japan Science and Technology Agency (JST). F.W. acknowledges the Australian Research Council (ARC) Discovery Project (DP) No. DP110101371. Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported in part by a Grant-in-Aid for Scientific Research KAKENHI No. 26248009 from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and by the Core Research for Evolutional Science and Technology (CREST) Program, Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory of the Japan Science and Technology Agency (JST). F.W. acknowledges the Australian Research Council (ARC) Discovery Project (DP) No. DP110101371. Funding Information: 1Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan 2Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan 3Department of Theoretical and Computational Molecular Science, Division of Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Japan 4Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia 5CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan 6Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520, Japan Publisher Copyright: {\textcopyright} 2018 Author(s).",
year = "2018",
month = may,
day = "14",
doi = "10.1063/1.5019805",
language = "English",
volume = "148",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "18",
}