TY - JOUR
T1 - Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation
AU - Ishimoto, T.
AU - Tachikawa, M.
AU - Yamauchi, M.
AU - Kitagawa, H.
AU - Tokiwa, H.
AU - Nagashima, U.
PY - 2003/4/29
Y1 - 2003/4/29
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(03)00414-7
DO - 10.1016/S0009-2614(03)00414-7
M3 - Article
AN - SCOPUS:0345381910
SN - 0009-2614
VL - 372
SP - 503
EP - 507
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -