Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation

T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, U. Nagashima

研究成果: Contribution to journalArticle査読

21 被引用数 (Scopus)

抄録

The isotope effect for the geometrical and electronical relaxations of the hydrogen/deuterium-absorbing ultra-fine particles of Pd has been investigated using an X-ray powder diffraction, which shows that the bond distances of PdnH are longer about 0.005 Å than those of PdnD. Also, the first principle multi-component molecular orbital (MC MO) calculation, which takes account of the quantum effect of proton/deuteron, has been employed for the optimization of PdnH- and PdnD- (n=4,6). The H/D isotope effect of MC MO calculation is good agreement with those of the X-ray powder diffraction and shows a little relaxation of the electronic charge densities.

本文言語英語
ページ(範囲)503-507
ページ数5
ジャーナルChemical Physics Letters
372
3-4
DOI
出版ステータス出版済み - 4 29 2003
外部発表はい

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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