Relativistic Change in Bond overlap population for the Study of Relativistic Effects on Bond Length of Diatomic Molecules

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概要

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• Bond overlap population has been applied to study the relativistic effects (contraction or expan-sion) on the bond length of CuH and AuH diatomic hydride molecules, usung the nonrelatuvnstucand relativistic DV-Xa molecular orbital methods. The relativistic bond length changes areestimated by cornparing the dependence of the nonrelativistic and relativistic bond overlap pop-ulation on the interatomic distance. The results thus obtained for the diatornic molecules arein good agreement with those estimated with the bonding energy calculations. The similar ap-proach has been applied to the AVl2 and Pbz diatomic molecules. We have found that the positiveand negative signs of the relativistic change in the bond overlap population at an experurnen-tally determined bond length are useful to estimate whether the bond length is relativisticallycontracted or expanded.

• 社団法人日本物理学会の論文
• 1996-08-15

著者

• ADACHI Hirohiko

  Department of materials science and engineering, Kyoto University

• SEKINE Rika

  Department of Chemistry, Faculty of Science, Shizuoka University

• Sekine R

  Shizuoka Univ. Shizuoka Jpn

• Sekine R

  Shizuoka Univ. Hamamatsu Jpn

• Sekine Rika

  Department Of Chemistry Faculty Of Science Shizuoka University

• Takeda K

  Kyushu Univ. Fukuoka

• Adachi H

  Kyoto Univ. Kyoto

• Adachi Hirohiko

  Department Of Material Science And Engineering Kyoto University

• Nakamatsu Hirohide

  Institute For Chemical Research Kyoto University

• Nakamatsu Hirohide

  Insitute For Chemical Research Kyoto University

• MUKOYAMA Takeshi

  Institute for Chemical Research Kyoto University

• Adachi H

  Department Of Physics Kyoto University

• Onoe J

  Riken (the Institute Of Physical And Chemical Research)

• Koga Tsuyoshi

  Department Of Physics Kyushu University

• Adachi H

  Central Research Laboratories Matsushita Electric Ind. Co.

• ONOE Jun

  Institute of Physical and CHemical Research (RIKEN)

• TAKEUCHI Kazuo

  Institute of Physical and CHemical Research (RIKEN)

• Mukoyama T

  Kansai Gaidai Univ. Osaka

• Adachi Hirohiko

  Department Of Chemistry Hyogo University Of Teacher Education

• Koga T

  Department Of Energy Conversion Graduate School Of Engineering Sciences Kyushu Univetsily

• Adachi Hirohiko

  Department of Materials Science and Engineering,Kyoto University

• TAKEUCHI Kazuo

  Institute of Physical and Chemical Research

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