The use of model potentials in calculation of the fullerene electron structure

V. A. Kilin, R. Yu Kilin, V. M. Zelichenko

Результат исследований: Материалы для книги/типы отчетовМатериалы для конференции

Аннотация

The results of investigation of the fullerene C60 ground state electron structure obtained with the use of model spherical-symmetric potentials of electron-nuclear interaction are presented. The following models: the rectangular potential well, the potential of the uniformly charged sphere, and the potential "in a chosen direction" are used in the calculations. The new potential "in a chosen direction" has been used for the first time, so that the corresponding results are of the most interest. We suppose this potential takes into account, to a certain extend, the real geometry of the molecule C60 and the screening of the nuclei Coulomb field by the inner-shell electrons. The single-electron wave functions and energies are calculated in both Hartree and Hartree-Fock approximations for the averaged term configuration s2 p6 d10 f14 g18 h10 of 60 outermost valence electrons. The inner-shell electrons are included effectively into the molecular ionic core. The parameters {θ00} of the potential are chosen to provide the best correspondence of single-electron energies and the experimental ionization thresholds IP1 = 7.58 eV, IP2= 11.50 eV. The calculation showed a good agreement between the calculated results and experimental data. Therefore the use of the potential in a chosen direction is rather promising as to the successful calculation of the 240 valence electron configuration as well as to the calculation of exited discrete and continuous spectrum configurations. All that will allow utilization of well- developed methods of the theoretical atomic physics to investigation of spectroscopic properties of highly-symmetrical molecular clusters.

Язык оригиналаАнглийский
Название основной публикацииProceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology
ИздательInstitute of Electrical and Electronics Engineers Inc.
Страницы198-202
Число страниц5
Том3
ISBN (печатное издание)8978686192, 9788978686198
СостояниеОпубликовано - 2003
Событие7th Korea-Russia International Symposium on Science and Technology, KORUS 2003 - Ulsan, Республика Корея
Продолжительность: 28 июн 20036 июл 2003

Другое

Другое7th Korea-Russia International Symposium on Science and Technology, KORUS 2003
СтранаРеспублика Корея
ГородUlsan
Период28.6.036.7.03

ASJC Scopus subject areas

  • Building and Construction
  • Pollution
  • Biotechnology
  • Social Sciences (miscellaneous)
  • Medicine (miscellaneous)
  • Education

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  • Цитировать

    Kilin, V. A., Kilin, R. Y., & Zelichenko, V. M. (2003). The use of model potentials in calculation of the fullerene electron structure. В Proceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology (Том 3, стр. 198-202). [1222864] Institute of Electrical and Electronics Engineers Inc..