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

被引：21

作者：

Ishimoto, T

Tachikawa, M

Yamauchi, M

Kitagawa, H

Tokiwa, H

Nagashima, U

机构：

[1] Natl Inst Adv Ind Sci & Technol, Grid Technol Res Ctr, Tsukuba, Ibaraki 3058561, Japan

[2] Univ Tsukuba, Dept Chem, Tsukuba, Ibaraki 3058571, Japan

[3] RIKEN, Inst Phys & Chem Res, Wako, Saitama 3510198, Japan

[4] Rikkyo Univ, Fac Sci, Dept Chem, Tokyo 1718501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 372卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(03)00414-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Pd,H are longer about 0.005 Angstrom 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. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：503 / 507

页数：5

共 22 条

[1] Observed and calculated infrared spectrum of Pd(H2) in solid argon:: A ligand-free side-bonded molecular hydrogen complex [J].