Cluster Calculations of the Electronic Structure of Interstitial Hydrogen in Titanium, Nickel and Palladium
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概要
- 論文の詳細を見る
Molecular orbital calculations for Me,5 and H ' Me., (Me='Ti, Ni and Pd) clustersare carried out using the Hartree-Fock-Slater model and the discrete variationalmethod. Energy levels and charge distributions for the clu-tsters are obtained todiscuss the mechanisms of metal-hydrogen bondings which are characterizedby covalency due to Me d-H Is interactions for Ti and Pd, but being almostcancelled by antibonding interaction of 4s-H Is for Ni.
- 社団法人日本物理学会の論文
- 1978-03-15
著者
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ADACHI Hirohiko
Department of materials science and engineering, Kyoto University
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TANABE Tetsuo
Department of Energy Engineering and Science, Graduate School of Engineering, Nagoya University
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Tanabe Tetsuo
Department Of Nuclear Engineering Osaka University
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Tanabe Tetsuo
Department Of Advanced Energy Engineering Science Interdisciplinary Graduate School Of Engineering S
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Tsukada Masaru
Institute For Molecular Science
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IMOTO Shosuke
Department of Nuclear Engineering, Osaka University
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Imoto Shosuke
Department Of Nuclear Engineering Osaka University
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Imoto Shosuke
Department Of Nuclear Engineering Faculty Of Engineering
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Tsukada Masaru
Institute For Molecular Sciencce
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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